thiophanate_CONF6_octanol

Title:	thiophanate_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396497
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_CONF6_octanol
S	3.477794	-1.952729	-0.368169
S	0.093547	-0.805253	2.473368
O	2.297557	2.614669	-0.806090
O	-2.637626	2.772492	0.926122
O	0.426148	1.382265	-0.971142
O	-2.954644	0.984434	-0.396985
N	0.936468	-1.253559	-0.867951
N	-1.495873	-1.140507	0.376252
N	2.505646	0.424303	-0.825425
N	-1.626522	0.893386	1.468085
C	0.307448	-2.470114	-0.576260
C	-0.933220	-2.402501	0.069918
C	0.815919	-3.710469	-0.939833
C	-1.644066	-3.557971	0.345544
C	0.103347	-4.864039	-0.645317
C	-1.124143	-4.794846	-0.004650
C	2.220247	-0.924421	-0.701495
C	-1.063984	-0.360081	1.371053
C	1.631896	1.482618	-0.872550
C	-2.455573	1.518573	0.568510
C	1.552886	3.848140	-0.766362
C	-3.453530	3.608800	0.082141
C	1.024846	4.143826	0.616651
C	-2.681473	4.144175	-1.099134
H	1.757069	-3.777475	-1.463056
H	-2.601733	-3.482056	0.844207
H	0.307354	-0.467945	-1.022153
H	-2.246558	-0.794103	-0.214619
H	0.511967	-5.823355	-0.934654
H	-1.677854	-5.696593	0.219767
H	3.488648	0.645540	-0.732975
H	-1.273583	1.448147	2.237205
H	0.755441	3.827790	-1.510257
H	2.275956	4.602089	-1.071234
H	-3.768632	4.419283	0.736488
H	-4.345626	3.065613	-0.231604
H	0.265336	3.431467	0.936072
H	1.827973	4.150818	1.354058
H	0.570410	5.135312	0.615414
H	-1.803877	4.706985	-0.779627
H	-2.363396	3.356752	-1.781708
H	-3.325264	4.825104	-1.657342

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	1.658297
S2	C18	1.659263
O3	C21	1.441376
O3	C19	1.314938
O4	C22	1.441324
O4	C20	1.316565
O5	C19	1.213927
O6	C20	1.211015
N7	H27	1.018210
N7	C17	1.335713
N7	C11	1.400270
N8	C18	1.336122
N8	C12	1.415291
N8	H28	1.016195
N9	C17	1.384149
N9	H31	1.011823
N9	C19	1.373204
N10	C18	1.377332
N10	C20	1.373834
N10	H32	1.011865
C11	C13	1.388960
C11	C12	1.400491
C12	C14	1.384335
C13	C15	1.387524
C13	H25	1.078895
C14	C16	1.386656
C14	H26	1.082383
C15	H29	1.082115
C15	C16	1.386353
C16	H30	1.081715
C21	C23	1.509630
C21	H34	1.088217
C21	H33	1.090739
C22	H35	1.088275
C22	C24	1.509341
C22	H36	1.090561
C23	H38	1.090335
C23	H39	1.090669
C23	H37	1.089193
C24	H40	1.090419
C24	H41	1.089548
C24	H42	1.090746

Solvation input


CPCM Dielectric	-0.03864320Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.86421231	Eh
Nuclear Repulsion	2530.38022640	Eh
Electronic Energy	-4391.24443870	Eh
One Electron Energy	-7585.80590413	Eh
Two Electron Energy	3194.56146543	Eh
Potential Energy	-3715.96940984	Eh
Kinetic Energy	1855.10519753	Eh
Virial Ratio	2.00310441
Dispersion correction	-0.025140567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.74566	8.48946	-2.25620
y	22.66015	-19.25983	3.40031
z	-4.92092	3.69804	-1.22287
μ [Debye]			10.82817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86421231	Eh
Final Single Point Energy	-1860.88935287
CPCM Dielectric	-0.0386432	Eh
Nuclear Repulsion	2530.3802264	Eh
Dispersion correction	-0.025140567	Eh

Report data

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