thiophanate_CONF8_gas

Title:	thiophanate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396562
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_CONF8_gas
S	-0.195228	-0.618465	-2.253523
S	-3.543056	-2.192532	0.090500
O	2.636425	2.886475	-0.742827
O	-2.713556	2.444327	0.512555
O	3.009450	1.065032	0.524042
O	-0.813148	1.353415	1.009587
N	1.420294	-1.010263	-0.177244
N	-1.116252	-1.323554	0.847962
N	1.559538	1.035127	-1.250007
N	-2.776601	0.245572	0.579539
C	0.916962	-2.309607	0.074145
C	-0.371068	-2.479432	0.595935
C	1.730899	-3.408169	-0.144818
C	-0.824501	-3.760971	0.878879
C	1.272466	-4.684626	0.135861
C	-0.005911	-4.853587	0.642488
C	0.976195	-0.219521	-1.166007
C	-2.397184	-1.092702	0.524967
C	2.458520	1.619223	-0.396926
C	-1.988996	1.355778	0.719383
C	3.575696	3.659970	0.013903
C	-2.054917	3.712215	0.598798
C	5.002665	3.422817	-0.428285
C	-1.253305	4.034128	-0.643869
H	2.719504	-3.255121	-0.557236
H	-1.813791	-3.899033	1.285471
H	2.181562	-0.661838	0.396609
H	-0.565232	-0.489969	1.035411
H	1.908588	-5.539873	-0.046539
H	-0.373254	-5.845792	0.867267
H	1.178764	1.597498	-1.996006
H	-3.745380	0.386752	0.333977
H	3.454808	3.458394	1.079051
H	3.281223	4.692062	-0.170519
H	-1.429285	3.751460	1.492144
H	-2.868720	4.424564	0.725885
H	5.662772	4.104034	0.109280
H	5.329958	2.407261	-0.212465
H	5.125724	3.613567	-1.494035
H	-0.895901	5.062627	-0.584655
H	-0.383939	3.387784	-0.744236
H	-1.863761	3.944964	-1.542257

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	1.647446
S2	C18	1.646636
O3	C19	1.325604
O3	C21	1.432887
O4	C22	1.431357
O4	C20	1.323897
O5	C19	1.207822
O6	C20	1.211133
N7	C17	1.341696
N7	H27	1.015006
N7	C11	1.415922
N8	H28	1.016673
N8	C18	1.341046
N8	C12	1.398167
N9	H31	1.008843
N9	C17	1.386177
N9	C19	1.370067
N10	H32	1.009339
N10	C18	1.392089
N10	C20	1.368370
C11	C13	1.384658
C11	C12	1.400045
C12	C14	1.388525
C13	H25	1.082059
C13	C15	1.385021
C14	C16	1.385561
C14	H26	1.078459
C15	C16	1.385448
C15	H29	1.081373
C16	H30	1.081636
C21	H34	1.089009
C21	H33	1.090774
C21	C23	1.512618
C22	H35	1.091340
C22	H36	1.088975
C22	C24	1.513417
C23	H38	1.088601
C23	H39	1.089657
C23	H37	1.090309
C24	H40	1.090438
C24	H41	1.087948
C24	H42	1.089820

Total SCF energy

	Value	Units
Total Energy	-1860.83302148	Eh
Nuclear Repulsion	2508.84900585	Eh
Electronic Energy	-4369.68202733	Eh
One Electron Energy	-7542.48262392	Eh
Two Electron Energy	3172.80059659	Eh
Potential Energy	-3716.01627617	Eh
Kinetic Energy	1855.18325469	Eh
Virial Ratio	2.00304540
Dispersion correction	-0.023690604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86380	-14.24576	1.61804
y	20.92153	-18.52470	2.39683
z	1.50502	-0.84364	0.66138
μ [Debye]			7.54031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83302148	Eh
Final Single Point Energy	-1860.85671208
Nuclear Repulsion	2508.84900585	Eh
Dispersion correction	-0.023690604	Eh

Report data

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