thiophanate_CONF131_gas

Title:	thiophanate_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396601
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_CONF131_gas
S	3.454394	-2.056930	-0.189758
S	0.027625	-0.770699	2.359044
O	2.415597	2.552798	-0.441745
O	-2.897742	2.706402	0.957842
O	0.525280	1.398940	-0.803828
O	-3.202996	0.921993	-0.376022
N	0.956360	-1.271317	-0.797058
N	-1.572170	-1.128246	0.265447
N	2.557476	0.358997	-0.546043
N	-1.775567	0.867792	1.415307
C	0.274319	-2.473919	-0.591965
C	-1.013292	-2.390528	-0.047735
C	0.783214	-3.717473	-0.942508
C	-1.771655	-3.534983	0.128414
C	0.019561	-4.857331	-0.748391
C	-1.257549	-4.773656	-0.218454
C	2.239439	-0.996160	-0.524912
C	-1.153966	-0.363439	1.286355
C	1.719597	1.438883	-0.609013
C	-2.675231	1.459177	0.568812
C	1.692127	3.788281	-0.473544
C	-3.788669	3.498237	0.162871
C	2.684161	4.902697	-0.246897
C	-3.101124	4.078290	-1.053089
H	1.771680	-3.789687	-1.367317
H	-2.761112	-3.448647	0.557638
H	0.359085	-0.457111	-0.913529
H	-2.344967	-0.782780	-0.294778
H	0.430335	-5.819129	-1.024316
H	-1.849698	-5.666070	-0.069510
H	3.532494	0.536075	-0.355096
H	-1.411631	1.418111	2.178227
H	0.922809	3.783359	0.301477
H	1.189584	3.897161	-1.436959
H	-4.119469	4.288557	0.834916
H	-4.661295	2.910034	-0.123304
H	3.183122	4.804510	0.716264
H	3.443499	4.928596	-1.027351
H	2.162522	5.859100	-0.256974
H	-2.227956	4.666538	-0.771984
H	-2.789679	3.302413	-1.750011
H	-3.792480	4.738823	-1.577060

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	1.647324
S2	C18	1.647021
O3	C19	1.324085
O3	C21	1.432075
O4	C22	1.432736
O4	C20	1.325302
O5	C19	1.210761
O6	C20	1.208228
N7	C11	1.397675
N7	H27	1.016481
N7	C17	1.340174
N8	C18	1.342415
N8	H28	1.015093
N8	C12	1.415551
N9	C17	1.392137
N9	H31	1.009196
N9	C19	1.368269
N10	C18	1.385260
N10	C20	1.369557
N10	H32	1.008636
C11	C13	1.388626
C11	C12	1.400387
C12	C14	1.384168
C13	H25	1.078305
C13	C15	1.385685
C14	H26	1.081995
C14	C16	1.385256
C15	C16	1.385224
C15	H29	1.081631
C16	H30	1.081308
C21	H34	1.092050
C21	C23	1.509113
C21	H33	1.092031
C22	H35	1.088889
C22	C24	1.512527
C22	H36	1.090576
C23	H37	1.089166
C23	H39	1.089457
C23	H38	1.089208
C24	H40	1.089715
C24	H41	1.088432
C24	H42	1.090331

Total SCF energy

	Value	Units
Total Energy	-1860.83396607	Eh
Nuclear Repulsion	2494.03282403	Eh
Electronic Energy	-4354.86679010	Eh
One Electron Energy	-7512.84825737	Eh
Two Electron Energy	3157.98146727	Eh
Potential Energy	-3716.02257250	Eh
Kinetic Energy	1855.18860643	Eh
Virial Ratio	2.00304301
Dispersion correction	-0.022685966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.10476	6.68111	-1.42365
y	24.15649	-21.67871	2.47778
z	-6.85349	6.07723	-0.77625
μ [Debye]			7.52678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83396607	Eh
Final Single Point Energy	-1860.85665204
Nuclear Repulsion	2494.03282403	Eh
Dispersion correction	-0.022685966	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License