benthiavalicarb_CONF390_gas

Title:	benthiavalicarb_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399461
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF390_gas
S	2.453938	-2.791367	0.269910
F	6.803512	-0.180457	-0.587016
O	-3.023080	-2.522146	-0.118371
O	-2.138289	2.804800	0.810241
O	-1.458612	1.890778	-1.139465
N	-3.109800	0.950526	0.106463
N	-1.222315	-1.168808	-0.060517
N	1.374870	-0.501292	-0.202401
C	-4.839521	-0.498690	-0.879482
C	-3.342748	-0.198688	-0.738613
C	-2.531413	-1.421604	-0.270371
C	-0.307307	-2.201785	0.357322
C	-5.519506	0.588442	-1.705207
C	-5.550826	-0.682496	0.458762
C	1.087658	-1.710185	0.103218
C	-0.477072	-2.562903	1.835833
C	-2.170938	1.888034	-0.160775
C	3.501416	-1.467344	-0.105271
C	2.729545	-0.318823	-0.334187
C	-1.089289	3.785685	0.766536
C	4.887524	-1.449452	-0.185831
C	3.360096	0.879149	-0.660438
C	0.209716	3.185244	1.275975
C	-1.562668	4.948898	1.615201
C	5.470969	-0.243176	-0.504491
C	4.736419	0.915102	-0.744576
H	-2.957551	0.061693	-1.729667
H	-4.913329	-1.442297	-1.424619
H	-0.478278	-3.103868	-0.240838
H	-6.574403	0.355415	-1.854872
H	-5.062996	0.691701	-2.690985
H	-5.463818	1.560109	-1.211838
H	-5.612883	0.252142	1.022646
H	-5.071192	-1.437203	1.079562
H	-6.578893	-1.005401	0.293163
H	-3.554576	0.976089	1.009129
H	-0.813228	-0.288280	-0.343545
H	0.210409	-3.356476	2.129284
H	-1.490205	-2.914829	2.016168
H	-0.284651	-1.692937	2.462917
H	-0.956229	4.117877	-0.266014
H	5.493113	-2.327406	-0.008809
H	2.765876	1.763329	-0.846347
H	0.529577	2.337286	0.670802
H	1.002270	3.934098	1.243341
H	0.108767	2.852955	2.310507
H	-2.495712	5.365471	1.235658
H	-0.815102	5.742247	1.604917
H	-1.717526	4.649047	2.652613
H	5.254290	1.830507	-0.995326

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.750275
S1	C18	1.729453
F2	C25	1.336568
O3	C11	1.214921
O4	C20	1.436818
O4	C17	1.335814
O5	C17	1.210475
N6	C17	1.353440
N6	H36	1.006621
N6	C10	1.445376
N7	C11	1.349697
N7	H37	1.011329
N7	C12	1.441829
N8	C15	1.279576
N8	C19	1.373247
C9	C10	1.533028
C9	H28	1.092253
C9	C14	1.526642
C9	C13	1.525142
C10	H27	1.094698
C10	C11	1.540467
C12	C15	1.500722
C12	C16	1.531411
C12	H29	1.095801
C13	H30	1.090646
C13	H31	1.091248
C13	H32	1.091170
C14	H34	1.088588
C14	H33	1.093327
C14	H35	1.090235
C16	H40	1.089542
C16	H38	1.090184
C16	H39	1.087571
C18	C21	1.388562
C18	C19	1.402600
C19	C22	1.392541
C20	H41	1.092802
C20	C24	1.515713
C20	C23	1.519036
C21	H42	1.081147
C21	C25	1.377336
C22	C26	1.379361
C22	H43	1.081404
C23	H45	1.090866
C23	H44	1.089761
C23	H46	1.091267
C24	H49	1.090924
C24	H47	1.090026
C24	H48	1.090121
C25	C26	1.392412
C26	H50	1.081218

Total SCF energy

	Value	Units
Total Energy	-1588.54919783	Eh
Nuclear Repulsion	2576.97871034	Eh
Electronic Energy	-4165.52790817	Eh
One Electron Energy	-7297.39143634	Eh
Two Electron Energy	3131.86352817	Eh
Potential Energy	-3171.39904044	Eh
Kinetic Energy	1582.84984261	Eh
Virial Ratio	2.00360069
Dispersion correction	-0.025721576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.74501	43.89378	0.14877
y	18.47492	-17.83753	0.63739
z	8.26836	-7.50863	0.75973
μ [Debye]			2.54888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54919783	Eh
Final Single Point Energy	-1588.5749194
Nuclear Repulsion	2576.97871034	Eh
Dispersion correction	-0.025721576	Eh

Report data

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