thiophanate_CONF86_gas

Title:	thiophanate_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274991
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF86_gas
S	-0.080393	-0.687453	-2.328567
S	-3.577396	-2.055888	0.038781
O	2.825720	2.693983	-0.679917
O	-2.496496	2.519701	0.588962
O	3.112066	0.840900	0.557042
O	-0.645787	1.314294	1.003776
N	1.462929	-1.166595	-0.217711
N	-1.095405	-1.336601	0.777808
N	1.705967	0.887187	-1.254714
N	-2.668461	0.326033	0.557946
C	0.882308	-2.436593	0.015726
C	-0.418908	-2.533577	0.524432
C	1.632487	-3.578814	-0.204547
C	-0.948819	-3.788188	0.795216
C	1.097461	-4.828072	0.063165
C	-0.192466	-4.924914	0.558788
C	1.075660	-0.345757	-1.206129
C	-2.365195	-1.030384	0.475907
C	2.598009	1.426682	-0.364915
C	-1.824283	1.387884	0.733946
C	3.756551	3.415116	0.136459
C	-1.776269	3.747616	0.741840
C	3.853520	4.816170	-0.416002
C	-0.958373	4.099658	-0.481837
H	2.632356	-3.480832	-0.606328
H	-1.947883	-3.871379	1.192546
H	2.223846	-0.860347	0.379915
H	-0.496295	-0.538217	0.970685
H	1.683817	-5.718014	-0.119678
H	-0.618964	-5.895259	0.774264
H	1.366117	1.475235	-2.000592
H	-3.631626	0.526647	0.332810
H	4.727493	2.916040	0.117898
H	3.408877	3.421769	1.171299
H	-1.150682	3.706419	1.634711
H	-2.554458	4.490534	0.909653
H	2.890123	5.324772	-0.389537
H	4.552872	5.394797	0.186675
H	4.216393	4.819155	-1.443183
H	-0.551424	5.104557	-0.363399
H	-0.121601	3.418665	-0.622260
H	-1.571612	4.094514	-1.382397

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	1.647144
S2	C18	1.646866
O3	C21	1.432812
O3	C19	1.325568
O4	C22	1.431738
O4	C20	1.324349
O5	C19	1.207228
O6	C20	1.211229
N7	C11	1.415807
N7	C17	1.341910
N7	H27	1.014859
N8	C12	1.398070
N8	C18	1.340627
N8	H28	1.016637
N9	C17	1.385568
N9	C19	1.370597
N9	H31	1.008778
N10	C18	1.392325
N10	C20	1.367896
N10	H32	1.009267
C11	C12	1.400482
C11	C13	1.384181
C12	C14	1.388589
C13	C15	1.385124
C13	H25	1.082020
C14	C16	1.385682
C14	H26	1.078388
C15	C16	1.385255
C15	H29	1.081315
C16	H30	1.081619
C21	C23	1.509162
C21	H33	1.091856
C21	H34	1.091703
C22	C24	1.513365
C22	H35	1.090997
C22	H36	1.088883
C23	H37	1.089729
C23	H38	1.089551
C23	H39	1.089397
C24	H40	1.090622
C24	H42	1.089540
C24	H41	1.087960

Total SCF energy

	Value	Units
Total Energy	-1860.83363083	Eh
Nuclear Repulsion	2504.24092315	Eh
Electronic Energy	-4365.07455399	Eh
One Electron Energy	-7533.18578975	Eh
Two Electron Energy	3168.11123576	Eh
Potential Energy	-3716.01496551	Eh
Kinetic Energy	1855.18133468	Eh
Virial Ratio	2.00304676
Dispersion correction	-0.023527630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.75405	-12.14775	1.60630
y	23.85213	-21.44291	2.40922
z	2.36296	-1.59786	0.76510
μ [Debye]			7.61265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83363083	Eh
Nuclear Repulsion	2504.24092315	Eh
Dispersion correction	-0.023527630	Eh

Report data

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