benthiavalicarb_CONF145_gas

Title:	benthiavalicarb_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399509
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_CONF145_gas
S	2.681086	-2.325307	1.287725
F	7.155439	-1.726822	-1.183465
O	-2.720807	-1.496736	0.868984
O	-3.592906	3.021118	1.115275
O	-1.722715	2.580772	-0.071727
N	-3.523116	1.193599	-0.125419
N	-0.780936	-0.618577	0.113419
N	1.848641	-0.666166	-0.499066
C	-3.869919	-0.653584	-1.704650
C	-2.863759	0.146407	-0.873714
C	-2.120387	-0.751211	0.118524
C	0.058461	-1.306502	1.060737
C	-3.167902	-1.778649	-2.457952
C	-4.615755	0.255080	-2.675518
C	1.455234	-1.345311	0.511793
C	0.033574	-0.648015	2.443476
C	-2.841695	2.294584	0.283587
C	3.824824	-1.753907	0.124757
C	3.183492	-0.868831	-0.754599
C	-3.031909	4.228143	1.653761
C	5.173231	-2.064885	0.003291
C	3.911827	-0.279486	-1.785323
C	-3.762532	4.488098	2.955987
C	-3.183877	5.369160	0.665129
C	5.854989	-1.458938	-1.028647
C	5.251925	-0.576592	-1.921067
H	-2.160238	0.627855	-1.558181
H	-4.589374	-1.109053	-1.015601
H	-0.309433	-2.332156	1.159213
H	-3.882305	-2.329897	-3.069790
H	-2.697142	-2.497269	-1.787711
H	-2.399215	-1.387261	-3.128318
H	-5.349126	-0.315624	-3.246101
H	-3.928377	0.712821	-3.390477
H	-5.145081	1.059967	-2.167752
H	-4.351180	0.935775	0.388088
H	-0.346948	0.086724	-0.462673
H	-0.983929	-0.647640	2.828858
H	0.388774	0.380346	2.383033
H	0.661452	-1.187925	3.152895
H	-1.970192	4.066552	1.857210
H	5.676751	-2.745477	0.675900
H	3.421232	0.403040	-2.465314
H	-3.362898	5.382942	3.432814
H	-4.828954	4.646220	2.789627
H	-3.643713	3.657981	3.652019
H	-4.233651	5.537285	0.419883
H	-2.635690	5.174980	-0.255308
H	-2.789877	6.289802	1.097078
H	5.842460	-0.134499	-2.711657

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	1.750764
S1	C18	1.728331
F2	C25	1.336750
O3	C11	1.216348
O4	C20	1.435825
O4	C17	1.335618
O5	C17	1.208415
N6	C17	1.357862
N6	C10	1.446136
N6	H36	1.007895
N7	H37	1.008800
N7	C11	1.346011
N7	C12	1.440569
N8	C15	1.279782
N8	C19	1.374117
C9	C10	1.530620
C9	H28	1.095379
C9	C13	1.525144
C9	C14	1.524640
C10	H27	1.093265
C10	C11	1.530639
C12	C15	1.501273
C12	H29	1.094079
C12	C16	1.531728
C13	H31	1.089611
C13	H30	1.090226
C13	H32	1.092454
C14	H35	1.088970
C14	H34	1.092329
C14	H33	1.090459
C16	H39	1.089654
C16	H38	1.088040
C16	H40	1.090417
C18	C21	1.389123
C18	C19	1.402830
C19	C22	1.392908
C20	C23	1.515645
C20	C24	1.517369
C20	H41	1.093044
C21	C25	1.377266
C21	H42	1.081268
C22	C26	1.379334
C22	H43	1.081163
C23	H46	1.089804
C23	H45	1.090841
C23	H44	1.089870
C24	H47	1.091072
C24	H49	1.090595
C24	H48	1.088770
C25	C26	1.392348
C26	H50	1.081300

Total SCF energy

	Value	Units
Total Energy	-1588.55113588	Eh
Nuclear Repulsion	2503.78800678	Eh
Electronic Energy	-4092.33914266	Eh
One Electron Energy	-7151.17679218	Eh
Two Electron Energy	3058.83764952	Eh
Potential Energy	-3171.41745888	Eh
Kinetic Energy	1582.86632300	Eh
Virial Ratio	2.00359147
Dispersion correction	-0.024023851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.12439	48.00393	-0.12047
y	23.30628	-22.87040	0.43588
z	-0.26125	0.38758	0.12633
μ [Debye]			1.19346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55113588	Eh
Final Single Point Energy	-1588.57515973
Nuclear Repulsion	2503.78800678	Eh
Dispersion correction	-0.024023851	Eh

Report data

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