Fosthiazate_CONF560_octanol

Title:	Fosthiazate_CONF560_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383262
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF560_octanol
S	0.991454	0.785820	0.916779
S	-3.784706	-0.533849	0.565285
P	0.269499	-0.400815	-0.627604
O	0.585803	-1.910789	-0.237309
O	0.685768	0.055693	-1.974962
O	-1.449434	-0.963775	1.731638
N	-1.425842	-0.437483	-0.493716
C	-2.291997	0.129181	-1.526380
C	2.031810	2.005470	-0.009734
C	-3.677891	-0.427078	-1.244786
C	2.056326	3.272051	0.844317
C	-2.027451	-0.690165	0.709473
C	3.404494	1.426204	-0.289830
C	2.805834	4.412950	0.170637
C	1.940856	-2.388981	-0.109276
C	1.888763	-3.868205	0.170962
H	-1.956920	-0.169581	-2.516274
H	-2.287964	1.218929	-1.465868
H	1.515244	2.223423	-0.945029
H	-4.455981	0.229757	-1.626875
H	-3.810339	-1.420500	-1.670842
H	1.029011	3.587815	1.038608
H	2.509386	3.058930	1.816915
H	4.008798	2.134880	-0.858753
H	3.342202	0.513827	-0.882138
H	3.935238	1.196654	0.635589
H	2.409735	4.615376	-0.825968
H	2.704697	5.327506	0.755238
H	3.871812	4.208141	0.071527
H	2.487257	-2.190093	-1.033637
H	2.437621	-1.854125	0.703390
H	2.906132	-4.249217	0.263515
H	1.365838	-4.082356	1.103330
H	1.400880	-4.412817	-0.637918

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	P3	2.077123
S1	C9	1.851570
S2	C10	1.816361
S2	C12	1.770076
P3	O5	1.482246
P3	O4	1.591352
P3	N7	1.701015
O4	C15	1.442646
O6	C12	1.205731
N7	C12	1.368739
N7	C8	1.462097
C8	C10	1.519678
C8	H18	1.091434
C8	H17	1.086934
C9	H19	1.090468
C9	C11	1.527819
C9	C13	1.516003
C10	H20	1.087588
C10	H21	1.089015
C11	C14	1.522254
C11	H23	1.093906
C11	H22	1.092168
C13	H25	1.089560
C13	H26	1.091230
C13	H24	1.091365
C14	H28	1.090137
C14	H29	1.089990
C14	H27	1.091372
C15	C16	1.506436
C15	H30	1.092041
C15	H31	1.092370
C16	H32	1.090310
C16	H34	1.090376
C16	H33	1.090239

Solvation input


CPCM Dielectric	-0.02927263Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.21290664	Eh
Nuclear Repulsion	1663.32782950	Eh
Electronic Energy	-3435.54073614	Eh
One Electron Energy	-5747.00741596	Eh
Two Electron Energy	2311.46667982	Eh
Potential Energy	-3539.44982270	Eh
Kinetic Energy	1767.23691606	Eh
Virial Ratio	2.00281569
Dispersion correction	-0.015304737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.17759	-21.92377	0.25382
y	9.57525	-8.98067	0.59458
z	-4.73555	3.44205	-1.29350
μ [Debye]			3.67561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21290664	Eh
Final Single Point Energy	-1772.22821138
CPCM Dielectric	-0.02927263	Eh
Nuclear Repulsion	1663.3278295	Eh
Dispersion correction	-0.015304737	Eh

Report data

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