thiophanate_CONF202_gas

Title:	thiophanate_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396576
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF202_gas
S	0.012701	-1.074740	-2.804174
S	0.316360	-0.710496	2.590847
O	2.035218	2.683303	-0.759701
O	-2.187767	2.733912	0.501548
O	2.692583	0.843317	0.353315
O	-2.539139	0.827279	-0.636040
N	1.441271	-1.379915	-0.586618
N	-1.138978	-1.271643	0.439325
N	1.469136	0.714856	-1.580126
N	-1.258588	0.892138	1.267263
C	0.774902	-2.585113	-0.268888
C	-0.503905	-2.527169	0.288060
C	1.395228	-3.806631	-0.446523
C	-1.155409	-3.692361	0.644815
C	0.741368	-4.975172	-0.080994
C	-0.532378	-4.918544	0.458718
C	1.026816	-0.597565	-1.590894
C	-0.742443	-0.389632	1.362679
C	2.125756	1.373600	-0.567966
C	-2.049386	1.432251	0.283096
C	2.528353	3.530255	0.286390
C	-2.966467	3.477313	-0.443704
C	1.576960	3.586377	1.463140
C	-2.982350	4.915256	0.014294
H	2.384742	-3.837833	-0.881746
H	-2.143799	-3.633901	1.080109
H	2.029678	-0.969742	0.134466
H	-1.738399	-0.950497	-0.316481
H	1.228561	-5.930058	-0.224467
H	-1.042820	-5.828379	0.744089
H	1.086638	1.266110	-2.333834
H	-0.930032	1.505749	1.997758
H	2.622893	4.507772	-0.183743
H	3.521823	3.205718	0.598961
H	-3.977374	3.067900	-0.493932
H	-2.523563	3.383826	-1.437416
H	1.924645	4.338135	2.172191
H	0.572830	3.869866	1.144960
H	1.528880	2.633580	1.990075
H	-3.564522	5.511707	-0.687387
H	-3.438492	5.018448	0.998286
H	-1.977405	5.335208	0.054449

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	C17	1.651718
S2	C18	1.653002
O3	C21	1.433463
O3	C19	1.326756
O4	C20	1.327099
O4	C22	1.432662
O5	C19	1.204679
O6	C20	1.204434
N7	C11	1.413330
N7	C17	1.338811
N7	H27	1.017068
N8	C12	1.415113
N8	H28	1.016702
N8	C18	1.337074
N9	H31	1.009089
N9	C17	1.384995
N9	C19	1.374613
N10	C20	1.373196
N10	H32	1.009005
N10	C18	1.385079
C11	C13	1.381472
C11	C12	1.396029
C12	C14	1.381812
C13	H25	1.081448
C13	C15	1.388032
C14	C16	1.387921
C14	H26	1.081579
C15	H29	1.081549
C15	C16	1.384530
C16	H30	1.081567
C21	H34	1.090875
C21	H33	1.088808
C21	C23	1.514278
C22	C24	1.509203
C22	H36	1.091956
C22	H35	1.091822
C23	H37	1.090311
C23	H38	1.090817
C23	H39	1.089860
C24	H42	1.089902
C24	H40	1.089511
C24	H41	1.089474

Total SCF energy

	Value	Units
Total Energy	-1860.82992066	Eh
Nuclear Repulsion	2558.59324052	Eh
Electronic Energy	-4419.42316117	Eh
One Electron Energy	-7641.89657271	Eh
Two Electron Energy	3222.47341154	Eh
Potential Energy	-3716.02478197	Eh
Kinetic Energy	1855.19486132	Eh
Virial Ratio	2.00303745
Dispersion correction	-0.025514785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35590	4.02620	-0.32970
y	21.16138	-19.27700	1.88438
z	4.11484	-3.91527	0.19957
μ [Debye]			4.88886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.82992066	Eh
Final Single Point Energy	-1860.85543544
Nuclear Repulsion	2558.59324052	Eh
Dispersion correction	-0.025514785	Eh

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