thiophanate_CONF153_gas

Title:	thiophanate_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396596
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_CONF153_gas
S	3.628075	-1.896429	-0.289199
S	-0.319015	-0.926129	2.554769
O	2.274599	2.642037	-0.360965
O	-2.538424	2.743221	0.563136
O	0.451369	1.363761	-0.647761
O	-2.830454	0.949726	-0.757980
N	1.036292	-1.261858	-0.657039
N	-1.544476	-1.230044	0.219868
N	2.552568	0.460050	-0.510303
N	-1.859325	0.785156	1.314265
C	0.415209	-2.500589	-0.480170
C	-0.909491	-2.474136	-0.019380
C	1.005302	-3.725067	-0.767547
C	-1.614820	-3.650582	0.152330
C	0.287922	-4.896926	-0.583972
C	-1.017995	-4.869964	-0.125264
C	2.319456	-0.916812	-0.496429
C	-1.282860	-0.473844	1.298846
C	1.649469	1.485714	-0.514363
C	-2.442767	1.453998	0.267330
C	1.472329	3.829417	-0.329932
C	-3.106354	3.599226	-0.433777
C	1.082430	4.304377	-1.712384
C	-3.035977	5.013939	0.087914
H	2.019364	-3.760665	-1.131048
H	-2.630322	-3.601816	0.521746
H	0.393612	-0.477312	-0.727861
H	-2.181314	-0.859087	-0.477706
H	0.763636	-5.841823	-0.809788
H	-1.569050	-5.789035	0.019065
H	3.526638	0.693053	-0.384303
H	-1.595265	1.325278	2.124221
H	2.104091	4.564372	0.166357
H	0.589757	3.667496	0.291506
H	-4.138806	3.303366	-0.631861
H	-2.548842	3.496034	-1.366874
H	0.415834	3.602590	-2.210695
H	0.559986	5.258275	-1.628928
H	1.958457	4.462045	-2.340782
H	-3.597702	5.130315	1.014134
H	-2.006733	5.323699	0.269611
H	-3.463193	5.693719	-0.648603

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	1.647749
S2	C18	1.646482
O3	C19	1.323405
O3	C21	1.433343
O4	C20	1.326178
O4	C22	1.431476
O5	C19	1.211656
O6	C20	1.206587
N7	H27	1.016644
N7	C17	1.338418
N7	C11	1.396954
N8	C18	1.343307
N8	C12	1.417113
N8	H28	1.014781
N9	H31	1.009445
N9	C17	1.396525
N9	C19	1.366598
N10	C18	1.384785
N10	C20	1.372526
N10	H32	1.008706
C11	C13	1.389295
C11	C12	1.402803
C12	C14	1.382389
C13	C15	1.386213
C13	H25	1.077832
C14	C16	1.385695
C14	H26	1.081707
C15	H29	1.081724
C15	C16	1.384398
C16	H30	1.081288
C21	H33	1.088846
C21	H34	1.091484
C21	C23	1.512872
C22	C24	1.509479
C22	H36	1.091851
C22	H35	1.092121
C23	H39	1.089572
C23	H38	1.090795
C23	H37	1.088655
C24	H42	1.089528
C24	H41	1.090096
C24	H40	1.089478

Total SCF energy

	Value	Units
Total Energy	-1860.83283603	Eh
Nuclear Repulsion	2510.47467808	Eh
Electronic Energy	-4371.30751411	Eh
One Electron Energy	-7545.42467342	Eh
Two Electron Energy	3174.11715931	Eh
Potential Energy	-3716.00971628	Eh
Kinetic Energy	1855.17688025	Eh
Virial Ratio	2.00304874
Dispersion correction	-0.023956795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.49619	9.19129	-1.30490
y	24.95533	-22.44245	2.51288
z	-7.84188	6.91975	-0.92213
μ [Debye]			7.56912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83283603	Eh
Final Single Point Energy	-1860.85679283
Nuclear Repulsion	2510.47467808	Eh
Dispersion correction	-0.023956795	Eh

Report data

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