BhP_4OPh_4OPh

JOB |

Atomic coordinates [Å]

46
BhP_4OPh_4OPh_Frag
C	-3.512547	2.549633	-0.073237
C	-2.157807	2.711234	-0.136468
C	-1.278181	1.594200	-0.163824
C	-1.855505	0.299551	-0.212608
C	-3.213190	0.122943	-0.174979
C	-4.053885	1.250021	-0.081691
H	-4.188897	3.393062	-0.028907
H	-1.737325	3.710686	-0.137621
H	-1.223267	-0.566814	-0.348209
H	-3.644577	-0.865954	-0.240710
C	0.103428	1.852405	-0.182234
C	1.204629	1.013805	0.062965
C	2.482265	1.476471	-0.343630
C	1.134119	-0.246344	0.718195
C	3.611396	0.712640	-0.197182
H	2.560412	2.452503	-0.809830
C	2.253508	-1.006786	0.893250
H	0.199008	-0.583290	1.142957
C	3.500409	-0.546198	0.417414
H	4.573887	1.070328	-0.534238
H	2.221973	-1.955146	1.413700
O	-5.379427	1.174123	-0.030908
O	4.529333	-1.361713	0.620598
C	-6.000999	-0.088199	-0.027542
C	-6.419181	-0.623379	-1.231665
C	-6.216325	-0.721721	1.182585
C	-7.072028	-1.850296	-1.218907
H	-6.244065	-0.084197	-2.154575
C	-6.870208	-1.947936	1.180004
H	-5.887646	-0.257181	2.104279
C	-7.294957	-2.511953	-0.017236
H	-7.411982	-2.284956	-2.150913
H	-7.053872	-2.458317	2.117533
H	-7.808609	-3.465379	-0.012855
C	5.814566	-0.967697	0.202763
C	6.236815	-1.318463	-1.066103
C	6.623439	-0.288230	1.094671
C	7.522271	-0.963055	-1.456936
H	5.574770	-1.864966	-1.726586
C	7.906405	0.060625	0.690079
H	6.256784	-0.047432	2.085028
C	8.354004	-0.273665	-0.582546
H	7.874488	-1.231909	-2.445262
H	8.557944	0.589497	1.374851
H	9.356218	-0.002899	-0.890937
H	0.366001	2.879533	-0.428562

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.407874
C1	C2	1.365809
C1	H7	1.082029
C2	H8	1.084302
C2	C3	1.422060
C3	C4	1.418379
C3	C11	1.405650
C4	C5	1.369640
C4	H9	1.081065
C5	C6	1.409175
C5	H10	1.080894
C6	O22	1.328684
C11	C12	1.405708
C11	H46	1.088400
C12	C14	1.422067
C12	C13	1.418356
C13	C15	1.371066
C13	H16	1.084476
C14	H18	1.080920
C14	C17	1.364532
C15	H20	1.080711
C15	C19	1.405247
C17	C19	1.411851
C17	H21	1.082243
C19	O23	1.328545
O22	C24	1.407061
O23	C35	1.407714
C24	C25	1.382464
C24	C26	1.382795
C25	C27	1.389855
C25	H28	1.083119
C26	C29	1.389666
C26	H30	1.083211
C27	C31	1.389784
C27	H32	1.083113
C29	C31	1.389932
C29	H33	1.083135
C31	H34	1.082995
C35	C37	1.382552
C35	C36	1.382517
C36	C38	1.389771
C36	H39	1.083147
C37	C40	1.389747
C37	H41	1.083156
C38	C42	1.389819
C38	H43	1.083110
C40	H44	1.083107
C40	C42	1.389845
C42	H45	1.082983

Total SCF energy

	Value	Units
Total Energy	-1115.06772877402227	Eh
Nuclear Repulsion	2036.62072724054497	Eh
Electronic Energy	-3151.68845693691628	Eh
One Electron Energy	-5532.69080224357367	Eh
Two Electron Energy	2381.00234530665739	Eh
Potential Energy	-2225.35621707649534	Eh
Kinetic Energy	1110.28848830247307	Eh
Virial Ratio	2.00430450330874

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.265349693	-2.010015508	0.255334184
y	-1.422062630	2.241397977	0.819335347
z	-1.510260311	1.283898482	-0.226361829
μ [Debye]			2.255973719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.06772877	Eh
Dispersion correction	-0.11638906	Eh
Final Single Point Energy	-1115.1841366	Eh
Nuclear Repulsion	2036.62072724	Eh

JOB |

Atomic coordinates [Å]

46
BhP_4OPh_4OPh_Frag
C	-3.512547	2.549633	-0.073237
C	-2.157807	2.711234	-0.136468
C	-1.278181	1.594200	-0.163824
C	-1.855505	0.299551	-0.212608
C	-3.213190	0.122943	-0.174979
C	-4.053885	1.250021	-0.081691
H	-4.188897	3.393062	-0.028907
H	-1.737325	3.710686	-0.137621
H	-1.223267	-0.566814	-0.348209
H	-3.644577	-0.865954	-0.240710
C	0.103428	1.852405	-0.182234
C	1.204629	1.013805	0.062965
C	2.482265	1.476471	-0.343630
C	1.134119	-0.246344	0.718195
C	3.611396	0.712640	-0.197182
H	2.560412	2.452503	-0.809830
C	2.253508	-1.006786	0.893250
H	0.199008	-0.583290	1.142957
C	3.500409	-0.546198	0.417414
H	4.573887	1.070328	-0.534238
H	2.221973	-1.955146	1.413700
O	-5.379427	1.174123	-0.030908
O	4.529333	-1.361713	0.620598
C	-6.000999	-0.088199	-0.027542
C	-6.419181	-0.623379	-1.231665
C	-6.216325	-0.721721	1.182585
C	-7.072028	-1.850296	-1.218907
H	-6.244065	-0.084197	-2.154575
C	-6.870208	-1.947936	1.180004
H	-5.887646	-0.257181	2.104279
C	-7.294957	-2.511953	-0.017236
H	-7.411982	-2.284956	-2.150913
H	-7.053872	-2.458317	2.117533
H	-7.808609	-3.465379	-0.012855
C	5.814566	-0.967697	0.202763
C	6.236815	-1.318463	-1.066103
C	6.623439	-0.288230	1.094671
C	7.522271	-0.963055	-1.456936
H	5.574770	-1.864966	-1.726586
C	7.906405	0.060625	0.690079
H	6.256784	-0.047432	2.085028
C	8.354004	-0.273665	-0.582546
H	7.874488	-1.231909	-2.445262
H	8.557944	0.589497	1.374851
H	9.356218	-0.002899	-0.890937
H	0.366001	2.879533	-0.428562

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.407874
C1	C2	1.365809
C1	H7	1.082029
C2	H8	1.084302
C2	C3	1.422060
C3	C4	1.418379
C3	C11	1.405650
C4	C5	1.369640
C4	H9	1.081065
C5	C6	1.409175
C5	H10	1.080894
C6	O22	1.328684
C11	C12	1.405708
C11	H46	1.088400
C12	C14	1.422067
C12	C13	1.418356
C13	C15	1.371066
C13	H16	1.084476
C14	H18	1.080920
C14	C17	1.364532
C15	H20	1.080711
C15	C19	1.405247
C17	C19	1.411851
C17	H21	1.082243
C19	O23	1.328545
O22	C24	1.407061
O23	C35	1.407714
C24	C25	1.382464
C24	C26	1.382795
C25	C27	1.389855
C25	H28	1.083119
C26	C29	1.389666
C26	H30	1.083211
C27	C31	1.389784
C27	H32	1.083113
C29	C31	1.389932
C29	H33	1.083135
C31	H34	1.082995
C35	C37	1.382552
C35	C36	1.382517
C36	C38	1.389771
C36	H39	1.083147
C37	C40	1.389747
C37	H41	1.083156
C38	C42	1.389819
C38	H43	1.083110
C40	H44	1.083107
C40	C42	1.389845
C42	H45	1.082983

Total SCF energy

	Value	Units
Total Energy	-1115.06774709242973	Eh
Nuclear Repulsion	2036.39741802845833	Eh
Electronic Energy	-3151.46516550053502	Eh
One Electron Energy	-5532.24038578280397	Eh
Two Electron Energy	2380.77522028226895	Eh
Potential Energy	-2225.37013529419346	Eh
Kinetic Energy	1110.30238820176396	Eh
Virial Ratio	2.00429194689780

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.265349693	-2.010026380	0.255323313
y	-1.422062630	2.241405851	0.819343221
z	-1.510260311	1.283882043	-0.226378268
μ [Debye]			2.255994903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.06774709	Eh
Dispersion correction	-0.11638906	Eh
Final Single Point Energy	-1115.18413616	Eh
Nuclear Repulsion	2036.39741803	Eh
Zero point vibrational energy	0.37299158	Eh


Total enthalpy	-1114.78905003	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03271286	Eh
Rotational entropy	0.01737535	Eh
Translational entropy	0.02065125	Eh
Final entropy	0.07073946	Eh
Final Gibbs free energy	-1114.85978949	Eh

JOB |

Atomic coordinates [Å]

46
BhP_4OPh_4OPh_Frag
C	-3.512547	2.549633	-0.073237
C	-2.157807	2.711234	-0.136468
C	-1.278181	1.594200	-0.163824
C	-1.855505	0.299551	-0.212608
C	-3.213190	0.122943	-0.174979
C	-4.053885	1.250021	-0.081691
H	-4.188897	3.393062	-0.028907
H	-1.737325	3.710686	-0.137621
H	-1.223267	-0.566814	-0.348209
H	-3.644577	-0.865954	-0.240710
C	0.103428	1.852405	-0.182234
C	1.204629	1.013805	0.062965
C	2.482265	1.476471	-0.343630
C	1.134119	-0.246344	0.718195
C	3.611396	0.712640	-0.197182
H	2.560412	2.452503	-0.809830
C	2.253508	-1.006786	0.893250
H	0.199008	-0.583290	1.142957
C	3.500409	-0.546198	0.417414
H	4.573887	1.070328	-0.534238
H	2.221973	-1.955146	1.413700
O	-5.379427	1.174123	-0.030908
O	4.529333	-1.361713	0.620598
C	-6.000999	-0.088199	-0.027542
C	-6.419181	-0.623379	-1.231665
C	-6.216325	-0.721721	1.182585
C	-7.072028	-1.850296	-1.218907
H	-6.244065	-0.084197	-2.154575
C	-6.870208	-1.947936	1.180004
H	-5.887646	-0.257181	2.104279
C	-7.294957	-2.511953	-0.017236
H	-7.411982	-2.284956	-2.150913
H	-7.053872	-2.458317	2.117533
H	-7.808609	-3.465379	-0.012855
C	5.814566	-0.967697	0.202763
C	6.236815	-1.318463	-1.066103
C	6.623439	-0.288230	1.094671
C	7.522271	-0.963055	-1.456936
H	5.574770	-1.864966	-1.726586
C	7.906405	0.060625	0.690079
H	6.256784	-0.047432	2.085028
C	8.354004	-0.273665	-0.582546
H	7.874488	-1.231909	-2.445262
H	8.557944	0.589497	1.374851
H	9.356218	-0.002899	-0.890937
H	0.366001	2.879533	-0.428562

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.407874
C1	C2	1.365809
C1	H7	1.082029
C2	H8	1.084302
C2	C3	1.422060
C3	C4	1.418379
C3	C11	1.405650
C4	C5	1.369640
C4	H9	1.081065
C5	C6	1.409175
C5	H10	1.080894
C6	O22	1.328684
C11	C12	1.405708
C11	H46	1.088400
C12	C14	1.422067
C12	C13	1.418356
C13	C15	1.371066
C13	H16	1.084476
C14	H18	1.080920
C14	C17	1.364532
C15	H20	1.080711
C15	C19	1.405247
C17	C19	1.411851
C17	H21	1.082243
C19	O23	1.328545
O22	C24	1.407061
O23	C35	1.407714
C24	C25	1.382464
C24	C26	1.382795
C25	C27	1.389855
C25	H28	1.083119
C26	C29	1.389666
C26	H30	1.083211
C27	C31	1.389784
C27	H32	1.083113
C29	C31	1.389932
C29	H33	1.083135
C31	H34	1.082995
C35	C37	1.382552
C35	C36	1.382517
C36	C38	1.389771
C36	H39	1.083147
C37	C40	1.389747
C37	H41	1.083156
C38	C42	1.389819
C38	H43	1.083110
C40	H44	1.083107
C40	C42	1.389845
C42	H45	1.082983

Total SCF energy

	Value	Units
Total Energy	-1107.66772908148846	Eh
Nuclear Repulsion	2036.39741802845833	Eh
Electronic Energy	-3144.06514710994679	Eh
One Electron Energy	-5529.23954151146518	Eh
Two Electron Energy	2385.17439440151838	Eh
Potential Energy	-2214.24899535558416	Eh
Kinetic Energy	1106.58126627409570	Eh
Virial Ratio	2.00098181926670
CCSD Energy	-1112.0582941	Eh
CCSD(T) Energy	-1112.28110601
T1 diagnostic	0.012009510

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.265349693	-1.964242808	0.301106885
y	-1.422062630	2.407046045	0.984983415
z	-1.510260311	1.242592998	-0.267667312
μ [Debye]			2.704959736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1107.66772908	Eh
Final Single Point Energy	-1112.28110601	Eh
Nuclear Repulsion	2036.39741803	Eh
CCSD Energy	-1112.0582941	Eh
CCSD(T) Energy	-1112.28110601

Report data

This HTML file

Title:	BhP_4OPh_4OPh_Frag
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501283
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C25H19O2
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point Minimum
Method:
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results