thiophanate_CONF39_gas

Title:	thiophanate_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396570
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_CONF39_gas
S	0.142551	-0.911071	-2.506773
S	-3.532058	-1.948952	0.252409
O	2.742699	2.735381	-0.941796
O	-2.332793	2.632114	0.242075
O	3.002727	1.008525	0.476323
O	-0.475182	1.426209	0.617360
N	1.565646	-1.154654	-0.277133
N	-0.983385	-1.217451	0.706172
N	1.818941	0.808888	-1.475688
N	-2.543650	0.449873	0.445512
C	0.974230	-2.400928	0.045285
C	-0.329985	-2.443243	0.556451
C	1.709271	-3.564643	-0.091245
C	-0.874269	-3.667348	0.923177
C	1.159410	-4.784443	0.269001
C	-0.129994	-4.826878	0.772500
C	1.220572	-0.434633	-1.356796
C	-2.268345	-0.917119	0.479742
C	2.560088	1.484288	-0.541545
C	-1.672430	1.503554	0.446738
C	3.461385	3.612239	-0.067419
C	-1.581616	3.852152	0.240976
C	2.565219	4.196609	1.002726
C	-1.304529	4.357499	1.639425
H	2.709651	-3.507510	-0.499138
H	-1.874091	-3.711067	1.324143
H	2.266941	-0.766948	0.345662
H	-0.363897	-0.413755	0.768994
H	1.733766	-5.693084	0.152415
H	-0.568903	-5.772568	1.060849
H	1.507656	1.318876	-2.288563
H	-3.519506	0.648395	0.280803
H	3.846196	4.393859	-0.720916
H	4.311502	3.091206	0.374548
H	-2.211387	4.552859	-0.304832
H	-0.655400	3.721203	-0.321090
H	2.178383	3.427046	1.668643
H	3.134544	4.905053	1.605002
H	1.724046	4.734213	0.564894
H	-0.638798	3.692861	2.187145
H	-0.824118	5.334800	1.580829
H	-2.226444	4.477313	2.207777

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	1.646684
S2	C18	1.647219
O3	C21	1.431756
O3	C19	1.326191
O4	C20	1.323486
O4	C22	1.432746
O5	C19	1.207615
O6	C20	1.211816
N7	C11	1.416660
N7	C17	1.342825
N7	H27	1.014891
N8	H28	1.016681
N8	C18	1.338877
N8	C12	1.397109
N9	H31	1.008837
N9	C17	1.385108
N9	C19	1.370433
N10	H32	1.009374
N10	C18	1.394859
N10	C20	1.367212
C11	C13	1.383170
C11	C12	1.401449
C12	C14	1.388944
C13	H25	1.081851
C13	C15	1.385654
C14	H26	1.078114
C14	C16	1.386059
C15	H29	1.081252
C15	C16	1.384874
C16	H30	1.081719
C21	H34	1.090646
C21	H33	1.089067
C21	C23	1.513213
C22	H36	1.091303
C22	H35	1.088810
C22	C24	1.512552
C23	H38	1.090303
C23	H39	1.090086
C23	H37	1.088722
C24	H41	1.090571
C24	H42	1.089636
C24	H40	1.088549

Total SCF energy

	Value	Units
Total Energy	-1860.83318641	Eh
Nuclear Repulsion	2518.74352540	Eh
Electronic Energy	-4379.57671182	Eh
One Electron Energy	-7562.08981711	Eh
Two Electron Energy	3182.51310529	Eh
Potential Energy	-3716.01517131	Eh
Kinetic Energy	1855.18198489	Eh
Virial Ratio	2.00304617
Dispersion correction	-0.024372892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.43212	-8.04894	1.38318
y	23.40051	-20.92303	2.47747
z	10.00580	-9.13801	0.86779
μ [Debye]			7.54196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83318641	Eh
Final Single Point Energy	-1860.85755931
Nuclear Repulsion	2518.7435254	Eh
Dispersion correction	-0.024372892	Eh

Report data

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