benzobicyclon_CONF2_gas

Title:	benzobicyclon_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377481
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_CONF2_gas
Cl	0.968525	-0.336589	-2.148902
S	-2.903301	-1.157778	0.914183
S	6.020182	-0.548257	-0.256187
O	0.897956	2.099384	0.284731
O	-0.358356	-1.540965	1.421074
O	6.677759	-1.248553	0.834699
O	6.248674	-0.919743	-1.642888
C	-3.048297	1.406642	-0.229744
C	-1.229254	2.860969	-0.463275
C	-2.287528	2.170666	-1.308666
C	-3.250374	2.471334	0.873279
C	-2.048438	3.425763	0.719280
C	-2.175799	0.302750	0.304558
C	-0.259076	1.826610	0.057833
C	-0.822134	0.492939	0.361940
C	0.066640	-0.586173	0.805018
C	1.533155	-0.542686	0.495475
C	-4.609976	-0.981696	0.445384
C	2.039063	-0.449998	-0.795655
C	2.423945	-0.706164	1.549091
C	-5.050758	-1.475979	-0.777607
C	-5.522145	-0.456022	1.353030
C	3.400463	-0.469810	-1.037573
C	3.790301	-0.712335	1.335454
C	4.263383	-0.578221	0.040467
C	-6.396634	-1.410399	-1.103756
C	-6.867638	-0.394757	1.023377
C	-7.304740	-0.868089	-0.205158
C	6.403835	1.191420	-0.090299
H	-3.995788	1.014365	-0.588678
H	-0.662375	3.634724	-0.981184
H	-1.875103	1.522346	-2.083678
H	-2.945154	2.897615	-1.791294
H	-3.311559	2.025148	1.865824
H	-4.193419	2.992109	0.701721
H	-2.386404	4.433067	0.472788
H	-1.453098	3.511078	1.628328
H	2.036158	-0.821638	2.552059
H	-4.339255	-1.905804	-1.470601
H	-5.176860	-0.095055	2.313042
H	3.779386	-0.416505	-2.049105
H	4.474850	-0.839302	2.162893
H	-6.737481	-1.790063	-2.057720
H	-7.575649	0.018530	1.729214
H	-8.355245	-0.821830	-0.459563
H	7.474600	1.298533	-0.261076
H	5.851793	1.764409	-0.831510
H	6.154283	1.530961	0.912180

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	1.729217
S2	C13	1.741851
S2	C18	1.778628
S3	O6	1.453566
S3	C25	1.781921
S3	O7	1.453668
S3	C29	1.789185
O4	C14	1.210211
O5	C16	1.213167
C8	C13	1.505094
C8	H30	1.086487
C8	C10	1.525311
C8	C11	1.546307
C9	H31	1.090082
C9	C14	1.510860
C9	C10	1.520246
C9	C12	1.545474
C10	H33	1.092637
C10	H32	1.091355
C11	C12	1.542498
C11	H35	1.090859
C11	H34	1.089941
C12	H36	1.090707
C12	H37	1.089989
C13	C15	1.368164
C14	C15	1.479254
C15	C16	1.466533
C16	C17	1.499458
C17	C20	1.389366
C17	C19	1.389802
C18	C22	1.390038
C18	C21	1.390795
C19	C23	1.382869
C20	C24	1.382971
C20	H38	1.081507
C21	C26	1.386382
C21	H39	1.082232
C22	H40	1.082193
C22	C27	1.386642
C23	H41	1.081490
C23	C25	1.385119
C24	H42	1.081380
C24	C25	1.385202
C26	C28	1.387889
C26	H43	1.081836
C27	H44	1.081800
C27	C28	1.387227
C28	H45	1.081861
C29	H46	1.089576
C29	H48	1.087441
C29	H47	1.087410

Total SCF energy

	Value	Units
Total Energy	-2407.36601366	Eh
Nuclear Repulsion	3267.64587911	Eh
Electronic Energy	-5675.01189277	Eh
One Electron Energy	-9803.80535970	Eh
Two Electron Energy	4128.79346693	Eh
Potential Energy	-4807.69738078	Eh
Kinetic Energy	2400.33136712	Eh
Virial Ratio	2.00293070
Dispersion correction	-0.028821123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.08539	19.53860	-3.54679
y	18.97520	-16.83609	2.13911
z	4.48459	-4.51764	-0.03305
μ [Debye]			10.52826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.36601366	Eh
Final Single Point Energy	-2407.39483478
Nuclear Repulsion	3267.64587911	Eh
Dispersion correction	-0.028821123	Eh

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