benthiavalicarb_CONF342_gas

Title:	benthiavalicarb_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399468
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_CONF342_gas
S	2.523901	-3.291325	-0.403784
F	7.407750	-2.141442	-1.525820
O	-2.294716	-0.968214	-0.207401
O	-5.191010	2.228100	0.388577
O	-3.525429	3.011840	1.697777
N	-3.130577	1.550663	-0.003871
N	-0.248161	-0.552307	0.638075
N	2.398168	-0.776179	0.142613
C	-0.799095	2.104077	-0.652454
C	-1.743596	1.324830	0.291283
C	-1.474796	-0.178890	0.216641
C	0.236585	-1.899744	0.484642
C	-1.013950	3.606439	-0.517720
C	-0.949853	1.658879	-2.102244
C	1.688855	-1.841912	0.107016
C	0.020669	-2.739557	1.744368
C	-3.916386	2.323024	0.785817
C	3.961727	-2.352343	-0.596457
C	3.692584	-1.019845	-0.250905
C	-6.184510	2.946166	1.131865
C	5.215493	-2.762760	-1.028742
C	4.709664	-0.072119	-0.335471
C	-6.594326	2.153457	2.360158
C	-7.341448	3.178610	0.180503
C	6.189494	-1.792377	-1.103708
C	5.961581	-0.461566	-0.763447
H	-1.553091	1.661998	1.315299
H	0.228909	1.889063	-0.338174
H	-0.317989	-2.362637	-0.336361
H	-0.274552	4.148207	-1.108974
H	-0.929273	3.940484	0.516162
H	-1.999976	3.898915	-0.878944
H	-0.272398	2.221007	-2.745614
H	-1.963759	1.837383	-2.463134
H	-0.723688	0.601100	-2.242026
H	-3.582170	0.864297	-0.589213
H	0.430340	0.145027	0.900022
H	0.361054	-3.765786	1.603681
H	-1.041040	-2.768149	1.982815
H	0.558454	-2.314977	2.591656
H	-5.770680	3.908130	1.443958
H	5.431786	-3.786573	-1.301016
H	4.507616	0.956282	-0.069848
H	-5.754845	2.009060	3.038490
H	-7.373006	2.686218	2.906928
H	-6.990777	1.176180	2.080659
H	-7.027570	3.745743	-0.695764
H	-8.125929	3.745494	0.681513
H	-7.774229	2.236489	-0.158567
H	6.769435	0.252815	-0.841740

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	1.728049
S1	C15	1.749004
F2	C25	1.335729
O3	C11	1.214542
O4	C17	1.338461
O4	C20	1.433575
O5	C17	1.207885
N6	C10	1.435908
N6	H36	1.008791
N6	C17	1.355597
N7	H37	1.007598
N7	C12	1.440176
N7	C11	1.349696
N8	C19	1.374679
N8	C15	1.280695
C9	H28	1.096264
C9	C10	1.545946
C9	C14	1.524080
C9	C13	1.523617
C10	H27	1.094798
C10	C11	1.529379
C12	H29	1.093558
C12	C16	1.529319
C12	C15	1.501677
C13	H32	1.090079
C13	H31	1.089802
C13	H30	1.090781
C14	H34	1.090922
C14	H33	1.090348
C14	H35	1.090681
C16	H38	1.090321
C16	H40	1.089669
C16	H39	1.088531
C18	C19	1.402639
C18	C21	1.388251
C19	C22	1.392763
C20	H41	1.092718
C20	C24	1.515792
C20	C23	1.518236
C21	H42	1.081253
C21	C25	1.376932
C22	H43	1.081197
C22	C26	1.379177
C23	H44	1.088905
C23	H46	1.091038
C23	H45	1.090474
C24	H48	1.089853
C24	H47	1.089956
C24	H49	1.090807
C25	C26	1.392401
C26	H50	1.081248

Total SCF energy

	Value	Units
Total Energy	-1588.55196172	Eh
Nuclear Repulsion	2472.60332748	Eh
Electronic Energy	-4061.15528920	Eh
One Electron Energy	-7088.49216208	Eh
Two Electron Energy	3027.33687288	Eh
Potential Energy	-3171.42840847	Eh
Kinetic Energy	1582.87644676	Eh
Virial Ratio	2.00358557
Dispersion correction	-0.024095872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.08338	48.70188	0.61850
y	27.26141	-27.62668	-0.36526
z	6.20920	-6.26704	-0.05784
μ [Debye]			1.83169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55196172	Eh
Final Single Point Energy	-1588.57605759
Nuclear Repulsion	2472.60332748	Eh
Dispersion correction	-0.024095872	Eh

Report data

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