BhP_4Ph_4Ph

JOB |

Atomic coordinates [Å]

44
BhP_4Ph_4Ph_Frag
C	3.663843	1.552260	-0.294241
C	2.388768	2.058802	-0.263423
C	1.279545	1.229762	0.038505
C	1.533947	-0.119211	0.392380
C	2.813364	-0.611237	0.382424
C	3.905182	0.204050	0.020995
H	4.489539	2.190715	-0.578767
H	2.215496	3.100102	-0.511583
H	0.727356	-0.746056	0.746259
H	2.997417	-1.628236	0.702787
C	0.000000	1.816495	0.000184
C	-1.279512	1.229693	-0.038020
C	-2.388788	2.058804	0.263524
C	-1.533843	-0.119395	-0.391515
C	-3.663868	1.552272	0.294251
H	-2.215571	3.100188	0.511370
C	-2.813265	-0.611421	-0.381634
H	-0.727194	-0.746341	-0.745087
C	-3.905158	0.203981	-0.020674
H	-4.489614	2.190821	0.578399
H	-2.997261	-1.628504	-0.701759
C	5.272607	-0.341403	0.004736
C	6.362943	0.460913	0.354780
C	5.498402	-1.671165	-0.364002
C	7.647655	-0.057969	0.343233
H	6.204828	1.485006	0.671055
C	6.785860	-2.182589	-0.392001
H	4.668174	-2.299675	-0.663741
C	7.861766	-1.378466	-0.034388
H	8.483467	0.567231	0.632432
H	6.951411	-3.208897	-0.695988
H	8.867393	-1.781080	-0.049605
C	-5.272617	-0.341416	-0.004698
C	-6.362818	0.460879	-0.355210
C	-5.498576	-1.671117	0.364174
C	-7.647541	-0.057978	-0.344064
H	-6.204579	1.484933	-0.671560
C	-6.786052	-2.182517	0.391757
H	-4.668475	-2.299616	0.664284
C	-7.861812	-1.378431	0.033622
H	-8.483234	0.567202	-0.633651
H	-6.951732	-3.208782	0.695813
H	-8.867450	-1.781039	0.048494
H	-0.000025	2.904872	0.000008

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	H7	1.081829
C1	C6	1.405450
C1	C2	1.372352
C2	C3	1.417337
C2	H8	1.084395
C3	C11	1.408176
C3	C4	1.417630
C4	C5	1.370801
C4	H9	1.081089
C5	H10	1.082033
C5	C6	1.409748
C6	C22	1.472289
C11	H44	1.088377
C11	C12	1.408172
C12	C13	1.417338
C12	C14	1.417632
C13	H16	1.084395
C13	C15	1.372351
C14	C17	1.370806
C14	H18	1.081091
C15	H20	1.081823
C15	C19	1.405449
C17	H21	1.082032
C17	C19	1.409753
C19	C33	1.472297
C22	C24	1.398291
C22	C23	1.398240
C23	C25	1.385589
C23	H26	1.083419
C24	C27	1.385600
C24	H28	1.083581
C25	H30	1.083094
C25	C29	1.390019
C27	C29	1.389991
C27	H31	1.083108
C29	H32	1.083335
C33	C35	1.398295
C33	C34	1.398240
C34	C36	1.385587
C34	H37	1.083422
C35	C38	1.385599
C35	H39	1.083580
C36	H41	1.083094
C36	C40	1.390020
C38	C40	1.389991
C38	H42	1.083107
C40	H43	1.083338

Total SCF energy

	Value	Units
Total Energy	-964.55761350968601	Eh
Nuclear Repulsion	1754.87392914769475	Eh
Electronic Energy	-2719.43153781478986	Eh
One Electron Energy	-4765.18127090403959	Eh
Two Electron Energy	2045.74973308924973	Eh
Potential Energy	-1924.84789107894744	Eh
Kinetic Energy	960.29027756926143	Eh
Virial Ratio	2.00444379792246

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.000071284	-0.000021529	-0.000092814
y	-1.601478582	2.370587212	0.769108630
z	-0.001206404	0.001129342	-0.000077062
μ [Debye]			1.954918802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.55761351	Eh
Dispersion correction	-0.11563216	Eh
Final Single Point Energy	-964.67326849	Eh
Nuclear Repulsion	1754.87392915	Eh

JOB |

Atomic coordinates [Å]

44
BhP_4Ph_4Ph_Frag
C	3.663843	1.552260	-0.294241
C	2.388768	2.058802	-0.263423
C	1.279545	1.229762	0.038505
C	1.533947	-0.119211	0.392380
C	2.813364	-0.611237	0.382424
C	3.905182	0.204050	0.020995
H	4.489539	2.190715	-0.578767
H	2.215496	3.100102	-0.511583
H	0.727356	-0.746056	0.746259
H	2.997417	-1.628236	0.702787
C	0.000000	1.816495	0.000184
C	-1.279512	1.229693	-0.038020
C	-2.388788	2.058804	0.263524
C	-1.533843	-0.119395	-0.391515
C	-3.663868	1.552272	0.294251
H	-2.215571	3.100188	0.511370
C	-2.813265	-0.611421	-0.381634
H	-0.727194	-0.746341	-0.745087
C	-3.905158	0.203981	-0.020674
H	-4.489614	2.190821	0.578399
H	-2.997261	-1.628504	-0.701759
C	5.272607	-0.341403	0.004736
C	6.362943	0.460913	0.354780
C	5.498402	-1.671165	-0.364002
C	7.647655	-0.057969	0.343233
H	6.204828	1.485006	0.671055
C	6.785860	-2.182589	-0.392001
H	4.668174	-2.299675	-0.663741
C	7.861766	-1.378466	-0.034388
H	8.483467	0.567231	0.632432
H	6.951411	-3.208897	-0.695988
H	8.867393	-1.781080	-0.049605
C	-5.272617	-0.341416	-0.004698
C	-6.362818	0.460879	-0.355210
C	-5.498576	-1.671117	0.364174
C	-7.647541	-0.057978	-0.344064
H	-6.204579	1.484933	-0.671560
C	-6.786052	-2.182517	0.391757
H	-4.668475	-2.299616	0.664284
C	-7.861812	-1.378431	0.033622
H	-8.483234	0.567202	-0.633651
H	-6.951732	-3.208782	0.695813
H	-8.867450	-1.781039	0.048494
H	-0.000025	2.904872	0.000008

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	H7	1.081829
C1	C6	1.405450
C1	C2	1.372352
C2	C3	1.417337
C2	H8	1.084395
C3	C11	1.408176
C3	C4	1.417630
C4	C5	1.370801
C4	H9	1.081089
C5	H10	1.082033
C5	C6	1.409748
C6	C22	1.472289
C11	H44	1.088377
C11	C12	1.408172
C12	C13	1.417338
C12	C14	1.417632
C13	H16	1.084395
C13	C15	1.372351
C14	C17	1.370806
C14	H18	1.081091
C15	H20	1.081823
C15	C19	1.405449
C17	H21	1.082032
C17	C19	1.409753
C19	C33	1.472297
C22	C24	1.398291
C22	C23	1.398240
C23	C25	1.385589
C23	H26	1.083419
C24	C27	1.385600
C24	H28	1.083581
C25	H30	1.083094
C25	C29	1.390019
C27	C29	1.389991
C27	H31	1.083108
C29	H32	1.083335
C33	C35	1.398295
C33	C34	1.398240
C34	C36	1.385587
C34	H37	1.083422
C35	C38	1.385599
C35	H39	1.083580
C36	H41	1.083094
C36	C40	1.390020
C38	C40	1.389991
C38	H42	1.083107
C40	H43	1.083338

Total SCF energy

	Value	Units
Total Energy	-964.55763681754377	Eh
Nuclear Repulsion	1754.54145569094158	Eh
Electronic Energy	-2719.09908614660344	Eh
One Electron Energy	-4764.51245032424322	Eh
Two Electron Energy	2045.41336417764001	Eh
Potential Energy	-1924.86212268054487	Eh
Kinetic Energy	960.30448586300099	Eh
Virial Ratio	2.00442896083186

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.000071284	-0.000032031	-0.000103315
y	-1.601478582	2.370550917	0.769072335
z	-0.001206404	0.001137435	-0.000068969
μ [Debye]			1.954826549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.55763682	Eh
Dispersion correction	-0.11563216	Eh
Final Single Point Energy	-964.67326898	Eh
Nuclear Repulsion	1754.54145569	Eh
Zero point vibrational energy	0.36520801	Eh


Total enthalpy	-964.28803589	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02844263	Eh
Rotational entropy	0.01705633	Eh
Translational entropy	0.02051604	Eh
Final entropy	0.06601501	Eh
Final Gibbs free energy	-964.3540509	Eh

JOB |

Atomic coordinates [Å]

44
BhP_4Ph_4Ph_Frag
C	3.663843	1.552260	-0.294241
C	2.388768	2.058802	-0.263423
C	1.279545	1.229762	0.038505
C	1.533947	-0.119211	0.392380
C	2.813364	-0.611237	0.382424
C	3.905182	0.204050	0.020995
H	4.489539	2.190715	-0.578767
H	2.215496	3.100102	-0.511583
H	0.727356	-0.746056	0.746259
H	2.997417	-1.628236	0.702787
C	0.000000	1.816495	0.000184
C	-1.279512	1.229693	-0.038020
C	-2.388788	2.058804	0.263524
C	-1.533843	-0.119395	-0.391515
C	-3.663868	1.552272	0.294251
H	-2.215571	3.100188	0.511370
C	-2.813265	-0.611421	-0.381634
H	-0.727194	-0.746341	-0.745087
C	-3.905158	0.203981	-0.020674
H	-4.489614	2.190821	0.578399
H	-2.997261	-1.628504	-0.701759
C	5.272607	-0.341403	0.004736
C	6.362943	0.460913	0.354780
C	5.498402	-1.671165	-0.364002
C	7.647655	-0.057969	0.343233
H	6.204828	1.485006	0.671055
C	6.785860	-2.182589	-0.392001
H	4.668174	-2.299675	-0.663741
C	7.861766	-1.378466	-0.034388
H	8.483467	0.567231	0.632432
H	6.951411	-3.208897	-0.695988
H	8.867393	-1.781080	-0.049605
C	-5.272617	-0.341416	-0.004698
C	-6.362818	0.460879	-0.355210
C	-5.498576	-1.671117	0.364174
C	-7.647541	-0.057978	-0.344064
H	-6.204579	1.484933	-0.671560
C	-6.786052	-2.182517	0.391757
H	-4.668475	-2.299616	0.664284
C	-7.861812	-1.378431	0.033622
H	-8.483234	0.567202	-0.633651
H	-6.951732	-3.208782	0.695813
H	-8.867450	-1.781039	0.048494
H	-0.000025	2.904872	0.000008

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	H7	1.081829
C1	C6	1.405450
C1	C2	1.372352
C2	C3	1.417337
C2	H8	1.084395
C3	C11	1.408176
C3	C4	1.417630
C4	C5	1.370801
C4	H9	1.081089
C5	H10	1.082033
C5	C6	1.409748
C6	C22	1.472289
C11	H44	1.088377
C11	C12	1.408172
C12	C13	1.417338
C12	C14	1.417632
C13	H16	1.084395
C13	C15	1.372351
C14	C17	1.370806
C14	H18	1.081091
C15	H20	1.081823
C15	C19	1.405449
C17	H21	1.082032
C17	C19	1.409753
C19	C33	1.472297
C22	C24	1.398291
C22	C23	1.398240
C23	C25	1.385589
C23	H26	1.083419
C24	C27	1.385600
C24	H28	1.083581
C25	H30	1.083094
C25	C29	1.390019
C27	C29	1.389991
C27	H31	1.083108
C29	H32	1.083335
C33	C35	1.398295
C33	C34	1.398240
C34	C36	1.385587
C34	H37	1.083422
C35	C38	1.385599
C35	H39	1.083580
C36	H41	1.083094
C36	C40	1.390020
C38	C40	1.389991
C38	H42	1.083107
C40	H43	1.083338

Total SCF energy

	Value	Units
Total Energy	-957.90018750171453	Eh
Nuclear Repulsion	1754.54145569094158	Eh
Electronic Energy	-2712.44164319265610	Eh
One Electron Energy	-4761.58158341459784	Eh
Two Electron Energy	2049.13994022194174	Eh
Potential Energy	-1914.92117452861885	Eh
Kinetic Energy	957.02098702690421	Eh
Virial Ratio	2.00091868463360
CCSD Energy	-961.83501599	Eh
CCSD(T) Energy	-962.04207307
T1 diagnostic	0.011205684

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.000071284	-0.000045658	-0.000116943
y	-1.601478582	2.461024027	0.859545445
z	-0.001206404	0.001125181	-0.000081224
μ [Debye]			2.184790924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-957.9001875	Eh
Final Single Point Energy	-962.04207307	Eh
Nuclear Repulsion	1754.54145569	Eh
CCSD Energy	-961.83501599	Eh
CCSD(T) Energy	-962.04207307

Report data

This HTML file

Title:	BhP_4Ph_4Ph_Frag
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501289
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C25H19
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