benzobicyclon_CONF3_gas

Title:	benzobicyclon_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377480
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19ClO4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
benzobicyclon_CONF3_gas
Cl	0.932629	0.584252	1.850670
S	-2.889789	-1.463200	-0.335285
S	5.999797	-0.356310	0.241835
O	0.838487	1.794441	-1.411823
O	-0.360083	-1.999564	-0.781271
O	6.692530	-0.526097	-1.023062
O	6.245735	0.799275	1.086995
C	-3.113821	1.318781	-0.671735
C	-1.314875	2.765667	-1.096455
C	-2.618134	2.297601	-1.731604
C	-2.927030	2.116110	0.639291
C	-1.724676	3.042751	0.366605
C	-2.212419	0.113656	-0.641017
C	-0.326534	1.626094	-1.135123
C	-0.865961	0.284029	-0.816537
C	0.046682	-0.858787	-0.712299
C	1.515757	-0.652262	-0.485460
C	-4.573919	-1.094631	0.105775
C	2.016582	-0.039726	0.656047
C	2.412897	-1.190566	-1.398477
C	-5.581052	-1.277613	-0.835511
C	-4.899805	-0.741859	1.410625
C	3.376065	0.069967	0.878923
C	3.779065	-1.089315	-1.202649
C	4.245652	-0.462092	-0.059201
C	-6.906454	-1.079268	-0.478639
C	-6.225504	-0.538973	1.761425
C	-7.229069	-0.705697	0.817572
C	6.300501	-1.827334	1.216825
H	-4.150231	1.031907	-0.828044
H	-0.864120	3.633063	-1.578079
H	-2.492839	1.841688	-2.715233
H	-3.323251	3.126072	-1.835113
H	-2.767394	1.465420	1.498460
H	-3.833167	2.689535	0.839949
H	-2.013364	4.089605	0.467346
H	-0.900160	2.877964	1.059806
H	2.032393	-1.681681	-2.283963
H	-5.324574	-1.570058	-1.845410
H	-4.116828	-0.629367	2.149011
H	3.748264	0.571278	1.762188
H	4.469546	-1.485500	-1.934562
H	-7.687492	-1.219487	-1.213933
H	-6.475743	-0.260108	2.776304
H	-8.263469	-0.552839	1.095138
H	7.365817	-1.848360	1.444268
H	5.726835	-1.787422	2.139707
H	6.030101	-2.709520	0.640919

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.729574
S2	C13	1.743209
S2	C18	1.779514
S3	O6	1.452126
S3	O7	1.452638
S3	C25	1.782929
S3	C29	1.790235
O4	C14	1.209205
O5	C16	1.213090
C8	C13	1.505256
C8	C11	1.545773
C8	C10	1.525489
C8	H30	1.086681
C9	C10	1.523478
C9	C12	1.544428
C9	C14	1.508953
C9	H31	1.089733
C10	H32	1.091367
C10	H33	1.092826
C11	H34	1.089519
C11	H35	1.090946
C11	C12	1.542296
C12	H37	1.089729
C12	H36	1.090593
C13	C15	1.368497
C14	C15	1.481086
C15	C16	1.466223
C16	C17	1.500763
C17	C20	1.388608
C17	C19	1.388908
C18	C21	1.390618
C18	C22	1.390426
C19	C23	1.381991
C20	C24	1.383841
C20	H38	1.081694
C21	H39	1.082220
C21	C26	1.386863
C22	C27	1.386254
C22	H40	1.082091
C23	H41	1.081666
C23	C25	1.385404
C24	H42	1.081399
C24	C25	1.385130
C26	C28	1.387011
C26	H43	1.081822
C27	C28	1.387731
C27	H44	1.081834
C28	H45	1.081846
C29	H48	1.087675
C29	H46	1.089528
C29	H47	1.087381

Total SCF energy

	Value	Units
Total Energy	-2407.36510917	Eh
Nuclear Repulsion	3279.93059472	Eh
Electronic Energy	-5687.29570388	Eh
One Electron Energy	-9828.41694553	Eh
Two Electron Energy	4141.12124165	Eh
Potential Energy	-4807.69694176	Eh
Kinetic Energy	2400.33183260	Eh
Virial Ratio	2.00293013
Dispersion correction	-0.029424964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.65197	19.07468	-3.57729
y	6.52850	-6.78976	-0.26126
z	-0.57798	1.24257	0.66459
μ [Debye]			9.27215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.36510917	Eh
Final Single Point Energy	-2407.39453413
Nuclear Repulsion	3279.93059472	Eh
Dispersion correction	-0.029424964	Eh

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