BhP_4OMe_4OMe

JOB |

Atomic coordinates [Å]

32
BhP_4OMe_4OMe_Frag
C	-3.639461	1.354897	0.241024
C	-2.337158	1.758210	0.196819
C	-1.281224	0.833958	-0.041343
C	-1.632692	-0.510068	-0.320226
C	-2.939483	-0.924146	-0.304800
C	-3.958997	0.001831	0.000561
H	-4.446344	2.046574	0.444463
H	-2.092850	2.799622	0.374220
H	-0.868974	-1.215684	-0.616181
H	-3.181247	-1.947877	-0.550840
C	0.034871	1.326897	-0.026624
C	1.271556	0.662929	0.050186
C	2.432340	1.406876	-0.276196
C	1.446087	-0.687990	0.462570
C	3.681641	0.839046	-0.285017
H	2.323639	2.449373	-0.554522
C	2.683911	-1.258129	0.482111
H	0.601491	-1.254741	0.828465
C	3.818284	-0.510836	0.086447
H	4.542364	1.429792	-0.562134
H	2.836469	-2.275079	0.819541
O	-5.243409	-0.302023	0.054405
O	4.968238	-1.159483	0.126261
C	6.179275	-0.478697	-0.229666
H	6.968581	-1.216772	-0.122477
H	6.131763	-0.132719	-1.263558
H	6.358419	0.357923	0.447698
C	-5.667163	-1.651303	-0.180971
H	-6.746140	-1.641180	-0.058505
H	-5.412494	-1.959041	-1.196578
H	-5.216736	-2.325392	0.549527
H	0.109185	2.411239	-0.083627

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	C2	1.364041
C1	H7	1.082065
C1	C6	1.410926
C2	H8	1.084295
C2	C3	1.423362
C3	C11	1.405458
C3	C4	1.416937
C4	C5	1.370913
C4	H9	1.081087
C5	H10	1.080283
C5	C6	1.410705
C6	O22	1.320962
C11	H32	1.088379
C11	C12	1.405754
C12	C13	1.416828
C12	C14	1.423202
C13	C15	1.372320
C13	H16	1.084473
C14	C17	1.362956
C14	H18	1.080939
C15	H20	1.080101
C15	C19	1.406712
C17	H21	1.082275
C17	C19	1.414849
C19	O23	1.320879
O22	C28	1.433711
O23	C24	1.434142
C24	H27	1.091260
C24	H26	1.091279
C24	H25	1.085932
C28	H31	1.091287
C28	H29	1.085952
C28	H30	1.091337

Total SCF energy

	Value	Units
Total Energy	-731.32228632388660	Eh
Nuclear Repulsion	1072.36520435775492	Eh
Electronic Energy	-1803.68748767640182	Eh
One Electron Energy	-3101.02679675710124	Eh
Two Electron Energy	1297.33930908069942	Eh
Potential Energy	-1459.47616817208427	Eh
Kinetic Energy	728.15388184819756	Eh
Virial Ratio	2.00435128419236

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.870626254	-1.508062375	0.362563878
y	-2.349397902	2.439719496	0.090321594
z	-1.420940317	1.151566340	-0.269373976
μ [Debye]			1.170808819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-731.32228632	Eh
Dispersion correction	-0.07004053	Eh
Final Single Point Energy	-731.39234117	Eh
Nuclear Repulsion	1072.36520436	Eh

JOB |

Atomic coordinates [Å]

32
BhP_4OMe_4OMe_Frag
C	-3.639461	1.354897	0.241024
C	-2.337158	1.758210	0.196819
C	-1.281224	0.833958	-0.041343
C	-1.632692	-0.510068	-0.320226
C	-2.939483	-0.924146	-0.304800
C	-3.958997	0.001831	0.000561
H	-4.446344	2.046574	0.444463
H	-2.092850	2.799622	0.374220
H	-0.868974	-1.215684	-0.616181
H	-3.181247	-1.947877	-0.550840
C	0.034871	1.326897	-0.026624
C	1.271556	0.662929	0.050186
C	2.432340	1.406876	-0.276196
C	1.446087	-0.687990	0.462570
C	3.681641	0.839046	-0.285017
H	2.323639	2.449373	-0.554522
C	2.683911	-1.258129	0.482111
H	0.601491	-1.254741	0.828465
C	3.818284	-0.510836	0.086447
H	4.542364	1.429792	-0.562134
H	2.836469	-2.275079	0.819541
O	-5.243409	-0.302023	0.054405
O	4.968238	-1.159483	0.126261
C	6.179275	-0.478697	-0.229666
H	6.968581	-1.216772	-0.122477
H	6.131763	-0.132719	-1.263558
H	6.358419	0.357923	0.447698
C	-5.667163	-1.651303	-0.180971
H	-6.746140	-1.641180	-0.058505
H	-5.412494	-1.959041	-1.196578
H	-5.216736	-2.325392	0.549527
H	0.109185	2.411239	-0.083627

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	C2	1.364041
C1	H7	1.082065
C1	C6	1.410926
C2	H8	1.084295
C2	C3	1.423362
C3	C11	1.405458
C3	C4	1.416937
C4	C5	1.370913
C4	H9	1.081087
C5	H10	1.080283
C5	C6	1.410705
C6	O22	1.320962
C11	H32	1.088379
C11	C12	1.405754
C12	C13	1.416828
C12	C14	1.423202
C13	C15	1.372320
C13	H16	1.084473
C14	C17	1.362956
C14	H18	1.080939
C15	H20	1.080101
C15	C19	1.406712
C17	H21	1.082275
C17	C19	1.414849
C19	O23	1.320879
O22	C28	1.433711
O23	C24	1.434142
C24	H27	1.091260
C24	H26	1.091279
C24	H25	1.085932
C28	H31	1.091287
C28	H29	1.085952
C28	H30	1.091337

Total SCF energy

	Value	Units
Total Energy	-731.32230210225725	Eh
Nuclear Repulsion	1072.20733476303508	Eh
Electronic Energy	-1803.52963424332006	Eh
One Electron Energy	-3100.70542589868774	Eh
Two Electron Energy	1297.17579165536768	Eh
Potential Energy	-1459.48950900153523	Eh
Kinetic Energy	728.16720689927786	Eh
Virial Ratio	2.00433292679633

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.870626254	-1.508055729	0.362570524
y	-2.349397902	2.439709799	0.090311896
z	-1.420940317	1.151561806	-0.269378511
μ [Debye]			1.170824022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-731.3223021	Eh
Dispersion correction	-0.07004053	Eh
Final Single Point Energy	-731.39234263	Eh
Nuclear Repulsion	1072.20733476	Eh
Zero point vibrational energy	0.26755617	Eh


Total enthalpy	-731.10889266	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0209453	Eh
Rotational entropy	0.01582726	Eh
Translational entropy	0.02003404	Eh
Final entropy	0.05680659	Eh
Final Gibbs free energy	-731.16569925	Eh

JOB |

Atomic coordinates [Å]

32
BhP_4OMe_4OMe_Frag
C	-3.639461	1.354897	0.241024
C	-2.337158	1.758210	0.196819
C	-1.281224	0.833958	-0.041343
C	-1.632692	-0.510068	-0.320226
C	-2.939483	-0.924146	-0.304800
C	-3.958997	0.001831	0.000561
H	-4.446344	2.046574	0.444463
H	-2.092850	2.799622	0.374220
H	-0.868974	-1.215684	-0.616181
H	-3.181247	-1.947877	-0.550840
C	0.034871	1.326897	-0.026624
C	1.271556	0.662929	0.050186
C	2.432340	1.406876	-0.276196
C	1.446087	-0.687990	0.462570
C	3.681641	0.839046	-0.285017
H	2.323639	2.449373	-0.554522
C	2.683911	-1.258129	0.482111
H	0.601491	-1.254741	0.828465
C	3.818284	-0.510836	0.086447
H	4.542364	1.429792	-0.562134
H	2.836469	-2.275079	0.819541
O	-5.243409	-0.302023	0.054405
O	4.968238	-1.159483	0.126261
C	6.179275	-0.478697	-0.229666
H	6.968581	-1.216772	-0.122477
H	6.131763	-0.132719	-1.263558
H	6.358419	0.357923	0.447698
C	-5.667163	-1.651303	-0.180971
H	-6.746140	-1.641180	-0.058505
H	-5.412494	-1.959041	-1.196578
H	-5.216736	-2.325392	0.549527
H	0.109185	2.411239	-0.083627

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	C2	1.364041
C1	H7	1.082065
C1	C6	1.410926
C2	H8	1.084295
C2	C3	1.423362
C3	C11	1.405458
C3	C4	1.416937
C4	C5	1.370913
C4	H9	1.081087
C5	H10	1.080283
C5	C6	1.410705
C6	O22	1.320962
C11	H32	1.088379
C11	C12	1.405754
C12	C13	1.416828
C12	C14	1.423202
C13	C15	1.372320
C13	H16	1.084473
C14	C17	1.362956
C14	H18	1.080939
C15	H20	1.080101
C15	C19	1.406712
C17	H21	1.082275
C17	C19	1.414849
C19	O23	1.320879
O22	C28	1.433711
O23	C24	1.434142
C24	H27	1.091260
C24	H26	1.091279
C24	H25	1.085932
C28	H31	1.091287
C28	H29	1.085952
C28	H30	1.091337

Total SCF energy

	Value	Units
Total Energy	-726.51498928153546	Eh
Nuclear Repulsion	1072.20733476303508	Eh
Electronic Energy	-1798.72232404457054	Eh
One Electron Energy	-3098.88038277166652	Eh
Two Electron Energy	1300.15805872709598	Eh
Potential Energy	-1452.29331772826322	Eh
Kinetic Energy	725.77832844672776	Eh
Virial Ratio	2.00101499425642
CCSD Energy	-729.38590456	Eh
CCSD(T) Energy	-729.52385121
T1 diagnostic	0.012921333

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.870626254	-1.472109803	0.398516451
y	-2.349397902	2.589859756	0.240461854
z	-1.420940317	1.127731448	-0.293208869
μ [Debye]			1.398240066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-726.51498928	Eh
Final Single Point Energy	-729.52385121	Eh
Nuclear Repulsion	1072.20733476	Eh
CCSD Energy	-729.38590456	Eh
CCSD(T) Energy	-729.52385121

Report data

This HTML file

Title:	BhP_4OMe_4OMe_Frag
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501281
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C15H15O2
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