thiophanate_CONF197_octanol

Title:	thiophanate_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396518
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_CONF197_octanol
S	0.194538	-0.340783	-2.538925
S	-1.145255	-1.155756	2.949637
O	3.884728	2.296744	-1.096090
O	-3.840970	2.112474	0.800454
O	3.717090	0.488756	0.229648
O	-2.855296	0.856169	-0.783882
N	1.534843	-0.996305	-0.336416
N	-1.248811	-1.065997	0.295893
N	2.194411	0.928371	-1.426435
N	-2.442845	0.546788	1.450861
C	0.847947	-2.217930	-0.165651
C	-0.500449	-2.257464	0.178416
C	1.566539	-3.402348	-0.276892
C	-1.121447	-3.482734	0.380088
C	0.946120	-4.620020	-0.054145
C	-0.402966	-4.660939	0.269237
C	1.353548	-0.160102	-1.356783
C	-1.617699	-0.556653	1.470667
C	3.314988	1.189000	-0.672998
C	-3.038714	1.157001	0.373174
C	5.115417	2.717625	-0.472954
C	-4.544322	2.902905	-0.176211
C	4.878216	3.468910	0.815308
C	-3.682215	4.006043	-0.742676
H	2.615866	-3.361425	-0.540189
H	-2.173263	-3.504313	0.633476
H	2.333360	-0.829691	0.270090
H	-1.507686	-0.587052	-0.564775
H	1.514655	-5.536037	-0.143669
H	-0.896442	-5.609294	0.436087
H	1.990353	1.565550	-2.185226
H	-2.682282	0.897028	2.369528
H	5.578560	3.363912	-1.216670
H	5.770400	1.857361	-0.324487
H	-5.386927	3.316459	0.375799
H	-4.943901	2.259563	-0.961801
H	4.221458	4.326425	0.662761
H	4.452927	2.836668	1.594393
H	5.835135	3.844996	1.180658
H	-4.293429	4.626841	-1.399204
H	-3.286648	4.646641	0.046406
H	-2.849399	3.622196	-1.331655

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	1.665356
S2	C18	1.664175
O3	C19	1.315563
O3	C21	1.442233
O4	C20	1.318754
O4	C22	1.439917
O5	C19	1.211114
O6	C20	1.209513
N7	C11	1.411862
N7	C17	1.331635
N7	H27	1.016484
N8	H28	1.018408
N8	C12	1.411892
N8	C18	1.332518
N9	C19	1.375241
N9	C17	1.377198
N9	H31	1.011633
N10	C18	1.377984
N10	C20	1.374347
N10	H32	1.011903
C11	C13	1.389818
C11	C12	1.392163
C12	C14	1.388379
C13	H25	1.082630
C13	C15	1.384652
C14	C16	1.384438
C14	H26	1.082122
C15	H29	1.081820
C15	C16	1.387906
C16	H30	1.082005
C21	H34	1.091375
C21	H33	1.088716
C21	C23	1.510070
C22	H36	1.091194
C22	C24	1.510306
C22	H35	1.088910
C23	H39	1.091153
C23	H37	1.090841
C23	H38	1.089759
C24	H41	1.090637
C24	H40	1.090872
C24	H42	1.089870

Solvation input


CPCM Dielectric	-0.03830454Eh
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	-1860.86541248	Eh
Nuclear Repulsion	2411.31995262	Eh
Electronic Energy	-4272.18536510	Eh
One Electron Energy	-7348.27326400	Eh
Two Electron Energy	3076.08789890	Eh
Potential Energy	-3715.95678227	Eh
Kinetic Energy	1855.09136979	Eh
Virial Ratio	2.00311254
Dispersion correction	-0.020314754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65333	-3.75845	0.89488
y	17.55565	-15.40404	2.15161
z	-0.73811	0.31741	-0.42071
μ [Debye]			6.01887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86541248	Eh
Final Single Point Energy	-1860.88572723
CPCM Dielectric	-0.03830454	Eh
Nuclear Repulsion	2411.31995262	Eh
Dispersion correction	-0.020314754	Eh

Report data

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