thiophanate_CONF189_octanol

Title:	thiophanate_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396525
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_CONF189_octanol
S	0.727085	-0.484769	2.315948
S	-3.320065	-2.041782	1.163937
O	3.033455	2.688916	-0.394767
O	-2.652137	2.472534	-0.095535
O	2.858509	0.757680	-1.523190
O	-0.884598	1.284629	-0.803247
N	1.545079	-1.132583	-0.127655
N	-1.192116	-1.356700	-0.324024
N	2.084690	0.982664	0.624540
N	-2.708897	0.293149	0.180094
C	0.940005	-2.410336	-0.088112
C	-0.450091	-2.537070	-0.202914
C	1.741892	-3.538707	-0.028182
C	-1.012765	-3.806517	-0.254483
C	1.173012	-4.802456	-0.065187
C	-0.202829	-4.929757	-0.177847
C	1.482242	-0.234147	0.860069
C	-2.331156	-1.031767	0.295101
C	2.677721	1.429047	-0.531091
C	-1.980118	1.358651	-0.287663
C	3.715523	3.312379	-1.501223
C	-2.042333	3.709958	-0.512045
C	4.015182	4.734605	-1.108666
C	-3.008682	4.819069	-0.188846
H	2.814561	-3.419051	0.055576
H	-2.079458	-3.918543	-0.371294
H	2.094822	-0.896404	-0.949714
H	-0.697042	-0.579045	-0.755743
H	1.802715	-5.680286	-0.010701
H	-0.656442	-5.911215	-0.222214
H	2.008594	1.640338	1.389558
H	-3.600615	0.504477	0.608838
H	3.079430	3.276909	-2.386873
H	4.634085	2.763840	-1.716146
H	-1.832797	3.670746	-1.582237
H	-1.098486	3.844850	0.018850
H	4.538630	5.222965	-1.930547
H	3.104898	5.300281	-0.911423
H	4.657267	4.785400	-0.229623
H	-2.570228	5.769535	-0.492481
H	-3.951529	4.701566	-0.723111
H	-3.216704	4.875285	0.879650

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	1.659113
S2	C18	1.659201
O3	C19	1.316207
O3	C21	1.441585
O4	C20	1.315013
O4	C22	1.441027
O5	C19	1.211478
O6	C20	1.213042
N7	H27	1.016749
N7	C11	1.414331
N7	C17	1.336688
N8	C12	1.399479
N8	H28	1.017952
N8	C18	1.336529
N9	C19	1.373472
N9	C17	1.378059
N9	H31	1.011720
N10	H32	1.011752
N10	C18	1.382504
N10	C20	1.373029
C11	C13	1.385581
C11	C12	1.400574
C12	C14	1.389517
C13	H25	1.082567
C13	C15	1.386382
C14	H26	1.078902
C14	C16	1.386917
C15	H29	1.081702
C15	C16	1.386303
C16	H30	1.082124
C21	C23	1.505531
C21	H33	1.090985
C21	H34	1.091258
C22	H35	1.091217
C22	H36	1.091280
C22	C24	1.506126
C23	H38	1.089730
C23	H39	1.089757
C23	H37	1.089946
C24	H42	1.090008
C24	H40	1.089872
C24	H41	1.090049

Solvation input


CPCM Dielectric	-0.03869586Eh
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	-1860.86605882	Eh
Nuclear Repulsion	2463.77493017	Eh
Electronic Energy	-4324.64098899	Eh
One Electron Energy	-7452.80803224	Eh
Two Electron Energy	3128.16704326	Eh
Potential Energy	-3715.96822547	Eh
Kinetic Energy	1855.10216665	Eh
Virial Ratio	2.00310705
Dispersion correction	-0.021582510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.82769	-6.11328	1.71441
y	24.69158	-21.50260	3.18898
z	-9.64674	7.39287	-2.25386
μ [Debye]			10.84032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86605882	Eh
Final Single Point Energy	-1860.88764133
CPCM Dielectric	-0.03869586	Eh
Nuclear Repulsion	2463.77493017	Eh
Dispersion correction	-0.021582510	Eh

Report data

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