benzobicyclon_CONF4_gas

Title:	benzobicyclon_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377479
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_CONF4_gas
Cl	1.015814	0.105250	-2.183855
S	-2.887230	-1.327427	0.614704
S	6.043556	-0.415151	-0.271862
O	0.857967	2.055217	0.668338
O	-0.333251	-1.764540	1.040852
O	6.310057	0.379902	-1.458546
O	6.678951	-0.113471	0.998992
C	-3.072279	1.407529	-0.010969
C	-1.281933	2.913285	0.078395
C	-2.316676	2.386898	-0.903525
C	-3.314154	2.229723	1.274960
C	-2.120352	3.204210	1.344319
C	-2.182459	0.236845	0.309756
C	-0.292701	1.814041	0.386032
C	-0.833280	0.436188	0.418385
C	0.074395	-0.691217	0.648684
C	1.544999	-0.550418	0.390867
C	-4.600189	-1.079609	0.202331
C	2.069482	-0.230097	-0.854898
C	2.420879	-0.849245	1.426623
C	-5.503242	-0.702847	1.189687
C	-5.052369	-1.364748	-1.081206
C	3.435125	-0.181828	-1.069778
C	3.789771	-0.787458	1.243625
C	4.281395	-0.461403	-0.010058
C	-6.849503	-0.575972	0.883463
C	-6.399876	-1.237857	-1.382460
C	-7.297761	-0.838994	-0.402853
C	6.411197	-2.120780	-0.670802
H	-4.005287	1.075352	-0.458022
H	-0.729550	3.788438	-0.263466
H	-1.882256	1.916331	-1.787070
H	-2.984921	3.183311	-1.239458
H	-3.394940	1.597616	2.159085
H	-4.258498	2.767625	1.182415
H	-2.464544	4.238618	1.319538
H	-1.535158	3.093352	2.257120
H	2.019555	-1.112459	2.395740
H	-5.150004	-0.506012	2.193447
H	-4.348126	-1.677879	-1.840803
H	3.829684	0.083902	-2.041133
H	4.463021	-0.981602	2.067254
H	-7.549222	-0.275875	1.651921
H	-6.749168	-1.454038	-2.383213
H	-8.348741	-0.741009	-0.639843
H	5.869900	-2.415251	-1.566827
H	7.483931	-2.182810	-0.850660
H	6.139933	-2.762886	0.163765

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	1.728815
S2	C13	1.742596
S2	C18	1.779240
S3	C25	1.782103
S3	O7	1.452518
S3	O6	1.453049
S3	C29	1.789828
O4	C14	1.209090
O5	C16	1.213257
C8	C13	1.505040
C8	H30	1.086601
C8	C10	1.525371
C8	C11	1.545354
C9	C14	1.510483
C9	H31	1.089903
C9	C10	1.520508
C9	C12	1.546010
C10	H33	1.092555
C10	H32	1.091240
C11	H35	1.090729
C11	H34	1.089845
C11	C12	1.542595
C12	H36	1.090450
C12	H37	1.089930
C13	C15	1.368145
C14	C15	1.480456
C15	C16	1.465590
C16	C17	1.499657
C17	C20	1.388976
C17	C19	1.389107
C18	C21	1.390081
C18	C22	1.390409
C19	C23	1.383287
C20	C24	1.382451
C20	H38	1.081448
C21	H39	1.082153
C21	C26	1.386466
C22	C27	1.386589
C22	H40	1.082126
C23	C25	1.384681
C23	H41	1.081582
C24	C25	1.385542
C24	H42	1.081352
C26	H43	1.081754
C26	C28	1.387344
C27	C28	1.387415
C27	H44	1.081779
C28	H45	1.081815
C29	H48	1.087376
C29	H47	1.089475
C29	H46	1.087463

Total SCF energy

	Value	Units
Total Energy	-2407.36521028	Eh
Nuclear Repulsion	3264.89746539	Eh
Electronic Energy	-5672.26267567	Eh
One Electron Energy	-9798.41794467	Eh
Two Electron Energy	4126.15526900	Eh
Potential Energy	-4807.70793190	Eh
Kinetic Energy	2400.34272162	Eh
Virial Ratio	2.00292562
Dispersion correction	-0.028847773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.54761	19.97176	-3.57585
y	7.08084	-7.51745	-0.43660
z	5.23181	-5.55259	-0.32078
μ [Debye]			9.19283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.36521028	Eh
Final Single Point Energy	-2407.39405805
Nuclear Repulsion	3264.89746539	Eh
Dispersion correction	-0.028847773	Eh

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