benthiavalicarb_CONF453_gas

Title:	benthiavalicarb_CONF453_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399454
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_CONF453_gas
S	2.486269	-2.811029	-0.362500
F	6.725544	0.072129	0.070425
O	-2.923291	-2.446031	-1.119484
O	-1.919525	2.812897	0.868313
O	-2.192924	2.357065	-1.327638
N	-2.765134	0.860374	0.292178
N	-1.254364	-1.327372	-0.094461
N	1.309704	-0.570695	0.118119
C	-4.797740	-0.457538	-0.227102
C	-3.332655	-0.146694	-0.569401
C	-2.491054	-1.427077	-0.618136
C	-0.302083	-2.402584	-0.185262
C	-5.670091	0.776143	-0.422821
C	-4.962568	-1.030348	1.177319
C	1.074647	-1.806535	-0.121499
C	-0.504813	-3.447170	0.913843
C	-2.286680	2.048094	-0.166735
C	3.477696	-1.416065	-0.118812
C	2.657992	-0.304536	0.125495
C	-1.245100	4.047115	0.585116
C	4.862742	-1.317941	-0.144382
C	3.240550	0.941410	0.344727
C	0.219898	3.785161	0.283053
C	-1.434533	4.921732	1.807883
C	5.396751	-0.068857	0.082102
C	4.614613	1.057536	0.323428
H	-3.302399	0.259013	-1.584922
H	-5.115788	-1.222388	-0.938262
H	-0.421664	-2.897939	-1.154943
H	-5.570893	1.183683	-1.429468
H	-5.412994	1.570039	0.280481
H	-6.721011	0.531322	-0.267089
H	-6.002586	-1.304508	1.354797
H	-4.698733	-0.306593	1.953380
H	-4.363444	-1.928421	1.328494
H	-2.867808	0.754313	1.288295
H	-0.911993	-0.430787	0.215491
H	-0.378667	-2.999170	1.899270
H	0.204688	-4.269859	0.818204
H	-1.508028	-3.862125	0.839649
H	-1.714703	4.520232	-0.280889
H	5.503530	-2.168161	-0.332749
H	2.612031	1.802617	0.525491
H	0.341482	3.151619	-0.594814
H	0.733580	4.726511	0.084679
H	0.710507	3.307757	1.133713
H	-2.490454	5.097817	2.011474
H	-0.960086	5.889896	1.648941
H	-0.985030	4.470294	2.693307
H	5.094327	2.012186	0.489791

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	C18	1.728651
S1	C15	1.749219
F2	C25	1.336302
O3	C11	1.215091
O4	C20	1.434693
O4	C17	1.338301
O5	C17	1.204968
N6	H36	1.006996
N6	C17	1.360220
N6	C10	1.441730
N7	C11	1.346692
N7	H37	1.008540
N7	C12	1.439154
N8	C19	1.374327
N8	C15	1.280613
C9	C10	1.536316
C9	H28	1.091741
C9	C14	1.525673
C9	C13	1.523572
C10	H27	1.093982
C10	C11	1.532987
C12	C15	1.501574
C12	H29	1.095426
C12	C16	1.529801
C13	H32	1.090240
C13	H30	1.090535
C13	H31	1.091331
C14	H34	1.093481
C14	H33	1.090092
C14	H35	1.090109
C16	H38	1.089809
C16	H39	1.090576
C16	H40	1.088179
C18	C19	1.402532
C18	C21	1.388753
C19	C22	1.392773
C20	C24	1.515255
C20	H41	1.092855
C20	C23	1.518579
C21	H42	1.081187
C21	C25	1.377197
C22	C26	1.379126
C22	H43	1.081383
C23	H45	1.090578
C23	H44	1.089407
C23	H46	1.091895
C24	H49	1.090791
C24	H47	1.089690
C24	H48	1.089818
C25	C26	1.392386
C26	H50	1.081276

Total SCF energy

	Value	Units
Total Energy	-1588.55119497	Eh
Nuclear Repulsion	2565.98234992	Eh
Electronic Energy	-4154.53354489	Eh
One Electron Energy	-7275.06264872	Eh
Two Electron Energy	3120.52910383	Eh
Potential Energy	-3171.42420356	Eh
Kinetic Energy	1582.87300859	Eh
Virial Ratio	2.00358727
Dispersion correction	-0.025529619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.32059	42.71969	0.39910
y	16.63858	-16.21285	0.42573
z	10.15521	-8.85107	1.30414
μ [Debye]			3.63157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55119497	Eh
Final Single Point Energy	-1588.57672459
Nuclear Repulsion	2565.98234992	Eh
Dispersion correction	-0.025529619	Eh

Report data

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