Fosthiazate_CONF394_octanol

Title:	Fosthiazate_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383287
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_CONF394_octanol
S	1.865286	0.461318	0.881030
S	-3.225349	-0.064177	0.766089
P	0.791122	-0.648128	-0.492912
O	1.042014	-2.086989	0.131564
O	1.141798	-0.436515	-1.918230
O	-0.988432	-0.847743	1.930617
N	-0.884010	-0.354865	-0.306725
C	-1.680470	0.267196	-1.364087
C	2.047646	2.065078	-0.025720
C	-3.131125	-0.053623	-1.045732
C	0.848853	2.968068	0.239077
C	-1.509125	-0.492505	0.904448
C	3.370472	2.662374	0.426025
C	0.877899	4.243063	-0.592165
C	0.892939	-3.296343	-0.647570
C	-0.537239	-3.587780	-1.029418
H	-1.408301	-0.134483	-2.336280
H	-1.516414	1.346183	-1.373895
H	2.109287	1.822621	-1.088047
H	-3.802392	0.699146	-1.452370
H	-3.423959	-1.031179	-1.426418
H	-0.072893	2.426895	0.015982
H	0.809952	3.213250	1.303917
H	3.562146	3.592181	-0.110792
H	4.204255	1.991492	0.221608
H	3.366922	2.891517	1.493351
H	0.940316	4.019749	-1.659025
H	-0.032559	4.821495	-0.431601
H	1.718776	4.888014	-0.336970
H	1.532279	-3.236272	-1.530147
H	1.286989	-4.080776	-0.003811
H	-1.196777	-3.579766	-0.161135
H	-0.922241	-2.887882	-1.771717
H	-0.580231	-4.584458	-1.470771

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	C9	1.851350
S1	P3	2.066982
S2	C10	1.814300
S2	C12	1.774270
P3	N7	1.710771
P3	O5	1.482999
P3	O4	1.588470
O4	C15	1.446309
O6	C12	1.204300
N7	C8	1.462642
N7	C12	1.369910
C8	C10	1.519432
C8	H18	1.091432
C8	H17	1.086546
C9	C11	1.524012
C9	C13	1.520100
C9	H19	1.091386
C10	H20	1.087481
C10	H21	1.089169
C11	H23	1.093395
C11	C14	1.522307
C11	H22	1.091904
C13	H24	1.090620
C13	H26	1.091652
C13	H25	1.089524
C14	H27	1.091767
C14	H29	1.090028
C14	H28	1.090549
C15	H31	1.088594
C15	H30	1.091470
C15	C16	1.508692
C16	H34	1.090875
C16	H33	1.090455
C16	H32	1.090399

Solvation input


CPCM Dielectric	-0.03266073Eh
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	-1772.21101284	Eh
Nuclear Repulsion	1701.34150038	Eh
Electronic Energy	-3473.55251322	Eh
One Electron Energy	-5822.62867917	Eh
Two Electron Energy	2349.07616596	Eh
Potential Energy	-3539.43883044	Eh
Kinetic Energy	1767.22781760	Eh
Virial Ratio	2.00281978
Dispersion correction	-0.017768177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03769	-6.06809	-1.03040
y	11.74972	-11.12945	0.62026
z	-10.16755	8.31008	-1.85747
μ [Debye]			5.62458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21101284	Eh
Final Single Point Energy	-1772.22878102
CPCM Dielectric	-0.03266073	Eh
Nuclear Repulsion	1701.34150038	Eh
Dispersion correction	-0.017768177	Eh

Report data

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