thiophanate_CONF166_octanol

Title:	thiophanate_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396533
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_CONF166_octanol
S	2.822044	-1.482489	1.976967
S	-3.191876	-1.631244	-1.813574
O	2.790061	2.708686	-0.281560
O	-2.997555	2.579096	0.393619
O	1.164725	1.413357	-1.132652
O	-1.316682	1.284368	1.134266
N	1.246663	-1.100607	-0.141722
N	-1.447466	-1.211877	0.167440
N	2.590171	0.661348	0.500344
N	-2.894889	0.504899	-0.335377
C	0.637468	-2.370064	-0.077045
C	-0.753386	-2.426693	0.025611
C	1.375565	-3.543299	-0.167759
C	-1.396810	-3.658421	0.044780
C	0.729254	-4.766829	-0.152577
C	-0.655294	-4.823303	-0.045272
C	2.163717	-0.634373	0.711349
C	-2.452733	-0.777076	-0.597912
C	2.096933	1.594081	-0.379332
C	-2.310879	1.458402	0.462653
C	2.445403	3.797187	-1.161339
C	-2.497218	3.727794	1.105163
C	3.393955	4.931535	-0.872932
C	-1.380080	4.408682	0.352063
H	2.451327	-3.492747	-0.260905
H	-2.471977	-3.700658	0.142675
H	0.876968	-0.444097	-0.825529
H	-1.052840	-0.537135	0.819667
H	1.306586	-5.678753	-0.227555
H	-1.160543	-5.779907	-0.026323
H	3.332398	0.958064	1.120750
H	-3.690406	0.791909	-0.891024
H	1.411569	4.097683	-0.983077
H	2.533074	3.466817	-2.197984
H	-2.190321	3.440460	2.111554
H	-3.362085	4.382514	1.194003
H	3.144764	5.771477	-1.521399
H	3.313907	5.273286	0.159246
H	4.429635	4.654157	-1.070766
H	-1.098363	5.319465	0.881843
H	-0.492575	3.780932	0.277455
H	-1.693439	4.691121	-0.653425

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	1.659664
S2	C18	1.659449
O3	C19	1.316180
O3	C21	1.441400
O4	C20	1.316148
O4	C22	1.440881
O5	C19	1.212091
O6	C20	1.212345
N7	C11	1.409547
N7	C17	1.336448
N7	H27	1.017483
N8	C12	1.406286
N8	H28	1.018041
N8	C18	1.336180
N9	C17	1.380318
N9	H31	1.011852
N9	C19	1.373719
N10	H32	1.011912
N10	C18	1.381263
N10	C20	1.373713
C11	C13	1.389063
C11	C12	1.395786
C12	C14	1.389790
C13	H25	1.080970
C13	C15	1.383826
C14	H26	1.080440
C14	C16	1.383801
C15	H29	1.081915
C15	C16	1.389848
C16	H30	1.082001
C21	H33	1.091278
C21	H34	1.091542
C21	C23	1.506544
C22	H35	1.090674
C22	H36	1.088368
C22	C24	1.509558
C23	H38	1.090226
C23	H37	1.090004
C23	H39	1.090280
C24	H40	1.090668
C24	H42	1.090400
C24	H41	1.089634

Solvation input


CPCM Dielectric	-0.03769469Eh
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	-1860.86542240	Eh
Nuclear Repulsion	2454.34497348	Eh
Electronic Energy	-4315.21039588	Eh
One Electron Energy	-7433.18522326	Eh
Two Electron Energy	3117.97482739	Eh
Potential Energy	-3715.95992898	Eh
Kinetic Energy	1855.09450658	Eh
Virial Ratio	2.00311085
Dispersion correction	-0.022023511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.34937	-5.08685	0.26253
y	25.43328	-21.86187	3.57141
z	-1.77388	1.62679	-0.14709
μ [Debye]			9.10996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8654224	Eh
Final Single Point Energy	-1860.88744591
CPCM Dielectric	-0.03769469	Eh
Nuclear Repulsion	2454.34497348	Eh
Dispersion correction	-0.022023511	Eh

Report data

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