thiophanate_CONF21_gas

Title:	thiophanate_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396575
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_CONF21_gas
S	0.262534	-0.429081	2.341126
S	-3.429492	-2.047913	0.794512
O	2.930442	2.783289	0.078079
O	-2.560681	2.478568	-0.259963
O	3.014411	0.848083	-1.067599
O	-0.807744	1.258406	-0.957593
N	1.513602	-1.087106	0.087248
N	-1.163686	-1.377949	-0.482145
N	1.885957	1.039105	0.918080
N	-2.697542	0.289871	-0.085034
C	0.938424	-2.380129	0.049373
C	-0.422063	-2.538233	-0.238476
C	1.743382	-3.490047	0.243023
C	-0.956204	-3.817388	-0.314118
C	1.204793	-4.764143	0.169861
C	-0.144280	-4.920407	-0.104076
C	1.256654	-0.188422	1.049936
C	-2.354313	-1.052865	0.043520
C	2.645203	1.504080	-0.122871
C	-1.914042	1.342760	-0.472208
C	3.721857	3.453210	-0.910769
C	-1.902520	3.698611	-0.618080
C	2.890547	3.917955	-2.085762
C	-0.877456	4.129806	0.408115
H	2.790742	-3.346034	0.473915
H	-2.003020	-3.945642	-0.540011
H	2.184339	-0.829608	-0.629557
H	-0.629272	-0.595332	-0.849805
H	1.835118	-5.627465	0.333045
H	-0.574254	-5.910983	-0.164840
H	1.656091	1.682432	1.660479
H	-3.601872	0.502052	0.309660
H	4.538822	2.808488	-1.237659
H	4.152369	4.301574	-0.380740
H	-2.710240	4.426060	-0.682084
H	-1.452283	3.605910	-1.607884
H	2.479274	3.080067	-2.645789
H	2.070811	4.559211	-1.761761
H	3.517709	4.496706	-2.764327
H	-1.311428	4.176994	1.406317
H	-0.018316	3.462524	0.429059
H	-0.515863	5.127260	0.155641

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	1.647229
S2	C18	1.646244
O3	C19	1.325940
O3	C21	1.432813
O4	C22	1.431757
O4	C20	1.324103
O5	C19	1.207956
O6	C20	1.211037
N7	H27	1.014891
N7	C11	1.415688
N7	C17	1.341799
N8	H28	1.016495
N8	C12	1.398441
N8	C18	1.341490
N9	C19	1.369757
N9	C17	1.385724
N9	H31	1.008893
N10	H32	1.009266
N10	C18	1.391859
N10	C20	1.368339
C11	C13	1.384693
C11	C12	1.399564
C12	C14	1.388260
C13	H25	1.082134
C13	C15	1.385190
C14	H26	1.078564
C14	C16	1.385637
C15	H29	1.081325
C15	C16	1.385445
C16	H30	1.081578
C21	H33	1.090851
C21	H34	1.089033
C21	C23	1.512505
C22	H36	1.091338
C22	H35	1.088894
C22	C24	1.513196
C23	H39	1.090291
C23	H38	1.090024
C23	H37	1.088500
C24	H42	1.090599
C24	H40	1.089480
C24	H41	1.088037

Total SCF energy

	Value	Units
Total Energy	-1860.83300690	Eh
Nuclear Repulsion	2523.77117426	Eh
Electronic Energy	-4384.60418116	Eh
One Electron Energy	-7572.29531262	Eh
Two Electron Energy	3187.69113145	Eh
Potential Energy	-3716.01913337	Eh
Kinetic Energy	1855.18612647	Eh
Virial Ratio	2.00304383
Dispersion correction	-0.024325858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.04970	-9.64205	1.40765
y	21.54826	-19.29420	2.25405
z	-9.36697	8.12086	-1.24611
μ [Debye]			7.46053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8330069	Eh
Final Single Point Energy	-1860.85733275
Nuclear Repulsion	2523.77117426	Eh
Dispersion correction	-0.024325858	Eh

Report data

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