thiophanate-methyl_CONF8_gas

Title:	thiophanate-methyl_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396632
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
thiophanate-methyl_CONF8_gas
S	3.434769	-1.598233	-1.106241
S	-0.843020	0.005653	-2.206218
O	2.656300	2.891640	0.170797
O	-3.283118	2.973327	0.610953
O	0.874754	1.680964	0.797886
O	-2.987023	1.030212	1.693813
N	1.200781	-0.951005	0.251443
N	-1.536787	-0.739595	0.250404
N	2.723445	0.718036	-0.167787
N	-2.218333	1.358166	-0.442993
C	0.467886	-2.133294	0.133423
C	-0.928006	-2.012072	0.130733
C	1.033774	-3.401688	0.080162
C	-1.728393	-3.140398	0.084165
C	0.220779	-4.522436	0.023808
C	-1.158833	-4.401590	0.028554
C	2.373525	-0.623575	-0.305590
C	-1.552618	0.177136	-0.730731
C	1.978489	1.760810	0.308786
C	-2.842135	1.727405	0.718261
C	2.010546	4.079806	0.609888
C	-3.983618	3.497393	1.733164
H	2.106206	-3.510242	0.088526
H	-2.803695	-3.018964	0.075416
H	0.679910	-0.169266	0.641010
H	-2.066751	-0.534596	1.091790
H	0.679691	-5.501122	-0.015383
H	-1.788868	-5.279245	-0.014627
H	3.622228	0.931427	-0.574532
H	-2.174853	2.031175	-1.193244
H	1.766405	4.036284	1.671085
H	2.720576	4.882466	0.433356
H	1.099078	4.270752	0.043904
H	-4.270146	4.507521	1.455443
H	-4.877168	2.914763	1.955997
H	-3.351799	3.528147	2.620398

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	1.648405
S2	C18	1.646207
O3	C19	1.325611
O3	C21	1.421808
O4	C20	1.326010
O4	C22	1.422921
O5	C19	1.209886
O6	C20	1.207796
N7	H25	1.016949
N7	C11	1.396020
N7	C17	1.338964
N8	C12	1.415674
N8	H26	1.015292
N8	C18	1.342860
N9	H29	1.009350
N9	C19	1.367282
N9	C17	1.393325
N10	H30	1.008815
N10	C20	1.368933
N10	C18	1.385930
C11	C13	1.389924
C11	C12	1.401148
C12	C14	1.384163
C13	C15	1.385717
C13	H23	1.077944
C14	H24	1.082172
C14	C16	1.384954
C15	H27	1.081648
C15	C16	1.384903
C16	H28	1.081243
C21	H32	1.086080
C21	H31	1.089788
C21	H33	1.089758
C22	H34	1.086087
C22	H36	1.089645
C22	H35	1.089745

Total SCF energy

	Value	Units
Total Energy	-1782.18989891	Eh
Nuclear Repulsion	2174.40144540	Eh
Electronic Energy	-3956.59134430	Eh
One Electron Energy	-6769.91334433	Eh
Two Electron Energy	2813.32200003	Eh
Potential Energy	-3559.15092031	Eh
Kinetic Energy	1776.96102140	Eh
Virial Ratio	2.00294260
Dispersion correction	-0.018901812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.60669	6.38452	-1.22217
y	8.98256	-6.90211	2.08045
z	8.41825	-6.92381	1.49444
μ [Debye]			7.21410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.18989891	Eh
Final Single Point Energy	-1782.20880072
Nuclear Repulsion	2174.4014454	Eh
Dispersion correction	-0.018901812	Eh

Report data

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