thiophanate_CONF170_gas

Title:	thiophanate_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396589
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_CONF170_gas
S	2.028474	-1.571161	-2.985326
S	-2.047631	-1.467708	2.971031
O	2.341670	2.774679	-1.095842
O	-2.515915	2.698577	0.734369
O	1.471841	1.391001	0.447730
O	-1.553128	1.239947	-0.673749
N	1.281547	-1.142721	-0.452752
N	-1.257112	-1.196297	0.429366
N	2.172820	0.640222	-1.604891
N	-2.273955	0.616897	1.414972
C	0.701195	-2.405313	-0.224448
C	-0.590237	-2.429718	0.308166
C	1.382068	-3.592270	-0.451865
C	-1.183434	-3.640572	0.634882
C	0.780253	-4.796969	-0.134593
C	-0.494542	-4.820110	0.414162
C	1.802545	-0.699839	-1.604861
C	-1.832484	-0.696645	1.530604
C	1.948565	1.592724	-0.645520
C	-2.063974	1.502586	0.390173
C	2.204608	3.900839	-0.222715
C	-2.356651	3.756196	-0.217892
C	3.333874	3.996190	0.778757
C	-2.945651	5.007056	0.386065
H	2.377653	-3.564982	-0.869280
H	-2.179450	-3.651882	1.051607
H	1.176911	-0.453678	0.287727
H	-1.178834	-0.562020	-0.361686
H	1.313057	-5.721614	-0.310365
H	-0.960152	-5.763247	0.665257
H	2.563412	0.942084	-2.485309
H	-2.704554	0.965440	2.258460
H	1.236795	3.868400	0.280886
H	2.209089	4.760018	-0.892250
H	-2.857822	3.494002	-1.151649
H	-1.295490	3.889576	-0.441526
H	4.303267	4.015956	0.281626
H	3.233488	4.921401	1.346927
H	3.318662	3.169870	1.486763
H	-2.443738	5.280512	1.313387
H	-2.829744	5.834458	-0.313722
H	-4.009174	4.891061	0.591455

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	1.648008
S2	C18	1.647925
O3	C21	1.431563
O3	C19	1.324515
O4	C20	1.324053
O4	C22	1.432035
O5	C19	1.209609
O6	C20	1.209079
N7	C11	1.408215
N7	H27	1.016877
N7	C17	1.339753
N8	H28	1.016955
N8	C12	1.407387
N8	C18	1.339190
N9	H31	1.009365
N9	C17	1.390276
N9	C19	1.370381
N10	H32	1.009143
N10	C18	1.390561
N10	C20	1.370675
C11	C13	1.387146
C11	C12	1.397165
C12	C14	1.387369
C13	C15	1.383525
C13	H25	1.079893
C14	C16	1.383690
C14	H26	1.079739
C15	H29	1.081547
C15	C16	1.388081
C16	H30	1.081364
C21	H33	1.091480
C21	H34	1.089259
C21	C23	1.512376
C22	C24	1.508753
C22	H36	1.092641
C22	H35	1.091705
C23	H37	1.089611
C23	H38	1.090371
C23	H39	1.088259
C24	H40	1.089321
C24	H42	1.089367
C24	H41	1.089830

Total SCF energy

	Value	Units
Total Energy	-1860.83368217	Eh
Nuclear Repulsion	2460.71046498	Eh
Electronic Energy	-4321.54414715	Eh
One Electron Energy	-7445.66435398	Eh
Two Electron Energy	3124.12020683	Eh
Potential Energy	-3716.01373065	Eh
Kinetic Energy	1855.18004847	Eh
Virial Ratio	2.00304749
Dispersion correction	-0.021929814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01991	-1.01524	0.00467
y	24.72333	-22.04937	2.67396
z	2.50405	-2.50182	0.00223
μ [Debye]			6.79668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83368217	Eh
Final Single Point Energy	-1860.85561199
Nuclear Repulsion	2460.71046498	Eh
Dispersion correction	-0.021929814	Eh

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