thiophanate_CONF20_octanol

Title:	thiophanate_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396516
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_CONF20_octanol
S	-0.237676	-0.768305	-2.390155
S	-3.465043	-2.015700	0.265719
O	2.731186	2.716996	-1.084412
O	-2.350288	2.570984	0.710893
O	3.053781	0.940498	0.253770
O	-0.480495	1.356411	0.981088
N	1.469107	-1.136852	-0.389197
N	-0.960667	-1.280837	0.883506
N	1.591253	0.882019	-1.508644
N	-2.543427	0.378640	0.745944
C	0.925890	-2.401714	-0.061261
C	-0.308604	-2.485819	0.593999
C	1.656646	-3.547910	-0.326475
C	-0.794742	-3.730836	0.970404
C	1.160937	-4.789685	0.041019
C	-0.063391	-4.875042	0.685861
C	0.998304	-0.353468	-1.363845
C	-2.238754	-0.967324	0.648739
C	2.513668	1.480280	-0.686255
C	-1.680369	1.443934	0.822050
C	3.630796	3.531916	-0.307734
C	-1.609728	3.808195	0.718568
C	2.954439	4.112463	0.910526
C	-0.981094	4.102890	-0.622867
H	2.610098	-3.461207	-0.831588
H	-1.733365	-3.806171	1.497711
H	2.264457	-0.803936	0.149221
H	-0.346008	-0.487596	1.056159
H	1.730328	-5.683788	-0.175007
H	-0.452510	-5.839104	0.985962
H	1.213036	1.437438	-2.264988
H	-3.523217	0.589649	0.607094
H	3.935317	4.320090	-0.993951
H	4.519793	2.958974	-0.041591
H	-0.868743	3.794123	1.518844
H	-2.356588	4.559747	0.966828
H	3.651267	4.785330	1.412045
H	2.072362	4.692880	0.637675
H	2.659993	3.346935	1.628028
H	-1.725606	4.097376	-1.419577
H	-0.538448	5.099265	-0.591788
H	-0.191922	3.397392	-0.879445

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	1.659231
S2	C18	1.658186
O3	C21	1.441049
O3	C19	1.317311
O4	C22	1.441936
O4	C20	1.315823
O5	C19	1.211088
O6	C20	1.213528
N7	C17	1.336145
N7	H27	1.016518
N7	C11	1.415098
N8	H28	1.018256
N8	C18	1.336754
N8	C12	1.400351
N9	H31	1.011729
N9	C17	1.378036
N9	C19	1.372986
N10	H32	1.011826
N10	C18	1.383435
N10	C20	1.373140
C11	C13	1.384958
C11	C12	1.400148
C12	C14	1.388553
C13	H25	1.082464
C13	C15	1.386645
C14	C16	1.387460
C14	H26	1.079232
C15	C16	1.386393
C15	H29	1.081801
C16	H30	1.082077
C21	H34	1.090601
C21	H33	1.088506
C21	C23	1.509520
C22	H35	1.090733
C22	H36	1.088239
C22	C24	1.510455
C23	H37	1.090798
C23	H38	1.090592
C23	H39	1.089743
C24	H41	1.090717
C24	H42	1.089198
C24	H40	1.090447

Solvation input


CPCM Dielectric	-0.03850023Eh
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	-1860.86425762	Eh
Nuclear Repulsion	2528.26543943	Eh
Electronic Energy	-4389.12969705	Eh
One Electron Energy	-7581.67960465	Eh
Two Electron Energy	3192.54990760	Eh
Potential Energy	-3715.96567224	Eh
Kinetic Energy	1855.10141462	Eh
Virial Ratio	2.00310648
Dispersion correction	-0.024831536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.84086	-9.46772	2.37313
y	22.54018	-19.18423	3.35594
z	4.52531	-3.41554	1.10977
μ [Debye]			10.82153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86425762	Eh
Final Single Point Energy	-1860.88908916
CPCM Dielectric	-0.03850023	Eh
Nuclear Repulsion	2528.26543943	Eh
Dispersion correction	-0.024831536	Eh

Report data

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