thiophanate_CONF101_octanol

Title:	thiophanate_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396552
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_CONF101_octanol
S	0.585568	-0.590286	2.405554
S	-3.355172	-1.971839	1.099141
O	2.763536	2.727882	-0.220854
O	-2.517956	2.503272	-0.217136
O	2.681990	0.814663	-1.390825
O	-0.840011	1.218736	-0.979333
N	1.505259	-1.184093	-0.013621
N	-1.208418	-1.377574	-0.396296
N	1.944266	0.943199	0.776733
N	-2.672374	0.329078	0.077087
C	0.890571	-2.458465	-0.017970
C	-0.490869	-2.567572	-0.218757
C	1.671591	-3.596739	0.096937
C	-1.069965	-3.827376	-0.293086
C	1.086260	-4.852266	0.033058
C	-0.282442	-4.961568	-0.159613
C	1.375713	-0.296202	0.976714
C	-2.338083	-1.005964	0.214369
C	2.484700	1.451179	-0.379697
C	-1.908962	1.355482	-0.421500
C	3.347783	3.429191	-1.336677
C	-1.852389	3.714274	-0.626970
C	3.558525	4.859195	-0.914591
C	-0.811001	4.154962	0.373253
H	2.738530	-3.492239	0.246793
H	-2.130053	-3.923195	-0.472166
H	2.057757	-0.919242	-0.824401
H	-0.696187	-0.625661	-0.853671
H	1.698257	-5.738863	0.130962
H	-0.746216	-5.937231	-0.221931
H	1.832982	1.581014	1.554099
H	-3.546743	0.581901	0.519297
H	2.675071	3.369802	-2.193993
H	4.293259	2.956068	-1.607852
H	-2.655210	4.446002	-0.694081
H	-1.428820	3.589092	-1.624155
H	4.241670	4.935047	-0.068434
H	3.996722	5.410720	-1.746423
H	2.619108	5.346213	-0.651849
H	-0.420560	5.126436	0.067144
H	-1.238762	4.269199	1.369488
H	0.030577	3.465716	0.431048

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	1.659035
S2	C18	1.658375
O3	C19	1.316416
O3	C21	1.441610
O4	C22	1.441343
O4	C20	1.315318
O5	C19	1.210973
O6	C20	1.213480
N7	H27	1.016250
N7	C11	1.414880
N7	C17	1.336374
N8	C12	1.400890
N8	H28	1.018305
N8	C18	1.336843
N9	C19	1.373842
N9	C17	1.378173
N9	H31	1.011677
N10	H32	1.011924
N10	C18	1.383089
N10	C20	1.372914
C11	C13	1.385231
C11	C12	1.400213
C12	C14	1.388518
C13	H25	1.082468
C13	C15	1.386738
C14	H26	1.079369
C14	C16	1.387227
C15	H29	1.081748
C15	C16	1.386512
C16	H30	1.082076
C21	C23	1.505815
C21	H33	1.091357
C21	H34	1.091470
C22	H36	1.090623
C22	H35	1.088325
C22	C24	1.509682
C23	H37	1.090148
C23	H39	1.090286
C23	H38	1.090019
C24	H40	1.090829
C24	H41	1.090190
C24	H42	1.089336

Solvation input


CPCM Dielectric	-0.03908539Eh
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	-1860.86493459	Eh
Nuclear Repulsion	2511.09859686	Eh
Electronic Energy	-4371.96353145	Eh
One Electron Energy	-7547.27944296	Eh
Two Electron Energy	3175.31591152	Eh
Potential Energy	-3715.96277081	Eh
Kinetic Energy	1855.09783622	Eh
Virial Ratio	2.00310878
Dispersion correction	-0.024007732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.69386	-9.84857	1.84529
y	23.77136	-20.55803	3.21334
z	-7.96029	5.81310	-2.14718
μ [Debye]			10.88561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86493459	Eh
Final Single Point Energy	-1860.88894232
CPCM Dielectric	-0.03908539	Eh
Nuclear Repulsion	2511.09859686	Eh
Dispersion correction	-0.024007732	Eh

Report data

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