thiophanate_CONF151_gas

Title:	thiophanate_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396597
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_CONF151_gas
S	0.753616	-0.485383	2.250522
S	-3.344591	-2.045220	1.289348
O	3.048851	2.704017	-0.440431
O	-2.605074	2.524311	0.330477
O	2.829305	0.796560	-1.604893
O	-0.963111	1.340770	-0.649276
N	1.479215	-1.094815	-0.235557
N	-1.263587	-1.318917	-0.249957
N	2.094241	0.987280	0.558066
N	-2.709264	0.330542	0.444755
C	0.876190	-2.374557	-0.194637
C	-0.518168	-2.500621	-0.209345
C	1.679209	-3.502428	-0.212279
C	-1.082688	-3.769652	-0.233759
C	1.111006	-4.765382	-0.231575
C	-0.268519	-4.890822	-0.239438
C	1.463581	-0.225241	0.786655
C	-2.365895	-1.018704	0.451160
C	2.671879	1.444050	-0.597104
C	-1.993005	1.401546	-0.015255
C	3.696859	3.333829	-1.552703
C	-2.042124	3.761242	-0.118091
C	4.082900	4.728922	-1.126275
C	-2.445830	4.086199	-1.539310
H	2.754291	-3.380856	-0.191514
H	-2.155449	-3.876475	-0.252760
H	1.999984	-0.830373	-1.066204
H	-0.775259	-0.518271	-0.642477
H	1.742754	-5.642942	-0.236226
H	-0.724363	-5.871516	-0.258329
H	2.029208	1.620080	1.341003
H	-3.549248	0.520427	0.971127
H	3.017849	3.356495	-2.407543
H	4.575464	2.755422	-1.845279
H	-0.956635	3.742217	-0.010597
H	-2.436765	4.502827	0.574781
H	4.775853	4.714182	-0.285730
H	4.575348	5.235971	-1.955496
H	3.211602	5.319170	-0.844719
H	-2.025312	3.378214	-2.251493
H	-3.529671	4.093208	-1.651323
H	-2.078957	5.078934	-1.801561

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	1.647614
S2	C18	1.647465
O3	C19	1.324451
O3	C21	1.433083
O4	C22	1.431127
O4	C20	1.324674
O5	C19	1.208166
O6	C20	1.210933
N7	H27	1.015433
N7	C17	1.342133
N7	C11	1.415293
N8	H28	1.016647
N8	C18	1.340439
N8	C12	1.397756
N9	C19	1.369935
N9	C17	1.385710
N9	H31	1.008789
N10	H32	1.009305
N10	C18	1.392267
N10	C20	1.368096
C11	C13	1.384646
C11	C12	1.400122
C12	C14	1.389143
C13	H25	1.082133
C13	C15	1.385020
C14	H26	1.078234
C14	C16	1.385614
C15	H29	1.081313
C15	C16	1.385239
C16	H30	1.081624
C21	C23	1.509024
C21	H33	1.091934
C21	H34	1.091834
C22	H36	1.088927
C22	H35	1.090964
C22	C24	1.512759
C23	H39	1.089416
C23	H37	1.089457
C23	H38	1.089592
C24	H42	1.090364
C24	H41	1.089636
C24	H40	1.088707

Total SCF energy

	Value	Units
Total Energy	-1860.83404410	Eh
Nuclear Repulsion	2477.67682838	Eh
Electronic Energy	-4338.51087248	Eh
One Electron Energy	-7480.16658524	Eh
Two Electron Energy	3141.65571276	Eh
Potential Energy	-3716.01527314	Eh
Kinetic Energy	1855.18122904	Eh
Virial Ratio	2.00304704
Dispersion correction	-0.021999522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.12325	-7.93511	1.18815
y	23.14147	-20.76175	2.37972
z	-12.59288	11.10889	-1.48398
μ [Debye]			7.74183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8340441	Eh
Final Single Point Energy	-1860.85604362
Nuclear Repulsion	2477.67682838	Eh
Dispersion correction	-0.021999522	Eh

Report data

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