thiophanate_CONF129_octanol

Title:	thiophanate_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396547
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_CONF129_octanol
S	3.232116	-1.929292	-1.056418
S	-0.704467	-0.694409	-2.470055
O	2.289077	2.565878	0.156332
O	-2.740892	2.781187	0.053069
O	0.642664	1.260680	0.936587
O	-2.756424	0.892619	1.272397
N	1.057256	-1.332389	0.396578
N	-1.643644	-1.183719	-0.035671
N	2.496640	0.386903	-0.099574
N	-2.028365	0.927102	-0.898364
C	0.359740	-2.538353	0.248704
C	-1.020906	-2.452516	0.029061
C	0.953024	-3.787002	0.375475
C	-1.789171	-3.602465	-0.045885
C	0.178013	-4.934043	0.281655
C	-1.190387	-4.847599	0.075618
C	2.188658	-0.957747	-0.208772
C	-1.492152	-0.332967	-1.055389
C	1.711657	1.406171	0.380245
C	-2.529104	1.495254	0.247627
C	1.588792	3.752505	0.584985
C	-3.297552	3.550090	1.136937
C	2.425374	4.939816	0.184974
C	-2.253736	3.952547	2.151923
H	2.012873	-3.863385	0.565667
H	-2.855693	-3.516065	-0.209633
H	0.530419	-0.577626	0.832504
H	-2.192121	-0.880247	0.764069
H	0.650843	-5.901596	0.387902
H	-1.792131	-5.744388	0.011875
H	3.370846	0.647059	-0.538269
H	-1.897361	1.536209	-1.695735
H	1.445758	3.717891	1.666720
H	0.607178	3.784763	0.107782
H	-4.119007	3.000864	1.599211
H	-3.717817	4.428146	0.649686
H	1.915870	5.851438	0.497314
H	3.405022	4.924591	0.663750
H	2.564597	4.990132	-0.895479
H	-2.723049	4.593779	2.899392
H	-1.824392	3.097438	2.672756
H	-1.446755	4.522386	1.689967

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	1.658677
S2	C18	1.659026
O3	C19	1.314713
O3	C21	1.442992
O4	C20	1.317699
O4	C22	1.440782
O5	C19	1.213849
O6	C20	1.210371
N7	H27	1.018458
N7	C17	1.336741
N7	C11	1.400980
N8	C18	1.336620
N8	H28	1.016123
N8	C12	1.414863
N9	H31	1.012112
N9	C17	1.383785
N9	C19	1.373074
N10	H32	1.011916
N10	C20	1.373620
N10	C18	1.378389
C11	C13	1.388229
C11	C12	1.400641
C12	C14	1.385002
C13	C15	1.387497
C13	H25	1.079485
C14	H26	1.082473
C14	C16	1.386962
C15	H29	1.082135
C15	C16	1.386522
C16	H30	1.081845
C21	H33	1.091699
C21	C23	1.506514
C21	H34	1.091938
C22	H35	1.090933
C22	H36	1.088586
C22	C24	1.510536
C23	H39	1.090547
C23	H37	1.090048
C23	H38	1.090490
C24	H41	1.089410
C24	H40	1.090937
C24	H42	1.090568

Solvation input


CPCM Dielectric	-0.03919512Eh
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	-1860.86465188	Eh
Nuclear Repulsion	2511.46135603	Eh
Electronic Energy	-4372.32600791	Eh
One Electron Energy	-7548.01638309	Eh
Two Electron Energy	3175.69037518	Eh
Potential Energy	-3715.95151565	Eh
Kinetic Energy	1855.08686377	Eh
Virial Ratio	2.00311456
Dispersion correction	-0.023824620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98749	3.32517	-1.66232
y	23.65677	-20.36677	3.28999
z	11.94209	-9.74892	2.19317
μ [Debye]			10.90231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86465188	Eh
Final Single Point Energy	-1860.8884765
CPCM Dielectric	-0.03919512	Eh
Nuclear Repulsion	2511.46135603	Eh
Dispersion correction	-0.023824620	Eh

Report data

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