thiophanate_CONF165_gas

Title:	thiophanate_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396591
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_CONF165_gas
S	2.790781	-1.452284	1.927987
S	-3.695756	-1.796021	-1.171858
O	2.852217	2.725497	-0.322761
O	-2.966161	2.585522	0.472741
O	1.372203	1.391879	-1.363282
O	-1.137958	1.354573	0.922166
N	1.240763	-1.069469	-0.211486
N	-1.436111	-1.220779	0.166293
N	2.603083	0.679406	0.439164
N	-3.002282	0.450527	-0.059941
C	0.643497	-2.348028	-0.149651
C	-0.744720	-2.430024	-0.002712
C	1.404065	-3.501150	-0.262970
C	-1.354896	-3.679208	0.031021
C	0.790960	-4.740136	-0.233454
C	-0.585842	-4.823399	-0.085931
C	2.160119	-0.617046	0.654588
C	-2.635079	-0.867627	-0.315117
C	2.194348	1.589291	-0.500410
C	-2.260492	1.464494	0.485221
C	2.578625	3.798731	-1.229585
C	-2.326746	3.776354	0.946189
C	3.437444	4.971007	-0.820912
C	-1.436567	4.395961	-0.109481
H	2.475968	-3.417478	-0.370687
H	-2.423519	-3.752016	0.155522
H	0.930746	-0.427941	-0.935987
H	-0.913426	-0.480774	0.629049
H	1.387135	-5.637738	-0.323424
H	-1.070800	-5.789656	-0.053707
H	3.292259	0.977034	1.113487
H	-3.920380	0.677391	-0.412395
H	1.518758	4.057494	-1.187385
H	2.799463	3.484103	-2.251658
H	-1.767854	3.565225	1.858632
H	-3.149577	4.442849	1.199625
H	3.251930	5.806771	-1.494827
H	3.209397	5.301306	0.191925
H	4.498383	4.729513	-0.873306
H	-1.997268	4.637635	-1.011799
H	-1.010118	5.322219	0.277057
H	-0.614629	3.733729	-0.378607

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	1.648303
S2	C18	1.649532
O3	C19	1.324883
O3	C21	1.431438
O4	C20	1.324699
O4	C22	1.432161
O5	C19	1.208074
O6	C20	1.209581
N7	C11	1.412538
N7	C17	1.341636
N7	H27	1.016155
N8	C12	1.403160
N8	H28	1.017325
N8	C18	1.339401
N9	C17	1.386871
N9	H31	1.009087
N9	C19	1.370312
N10	H32	1.009255
N10	C18	1.391935
N10	C20	1.369519
C11	C13	1.386000
C11	C12	1.398378
C12	C14	1.390652
C13	H25	1.080546
C13	C15	1.382699
C14	H26	1.078312
C14	C16	1.383580
C15	H29	1.081299
C15	C16	1.387184
C16	H30	1.081608
C21	H34	1.091968
C21	H33	1.091814
C21	C23	1.509574
C22	H35	1.090636
C22	H36	1.088805
C22	C24	1.513529
C23	H39	1.089337
C23	H38	1.089469
C23	H37	1.089531
C24	H41	1.090516
C24	H42	1.089294
C24	H40	1.089481

Total SCF energy

	Value	Units
Total Energy	-1860.83408463	Eh
Nuclear Repulsion	2445.89412278	Eh
Electronic Energy	-4306.72820741	Eh
One Electron Energy	-7416.04646575	Eh
Two Electron Energy	3109.31825833	Eh
Potential Energy	-3716.00605563	Eh
Kinetic Energy	1855.17197100	Eh
Virial Ratio	2.00305207
Dispersion correction	-0.021641828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.41494	-5.99322	0.42171
y	25.76202	-23.05837	2.70365
z	-3.70969	3.39915	-0.31054
μ [Debye]			6.99986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83408463	Eh
Final Single Point Energy	-1860.85572646
Nuclear Repulsion	2445.89412278	Eh
Dispersion correction	-0.021641828	Eh

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