Fosthiazate_CONF221_octanol

Title:	Fosthiazate_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383306
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_CONF221_octanol
S	1.530770	0.112328	0.904537
S	-3.518715	0.145609	0.803440
P	0.386659	-0.717854	-0.608603
O	0.345767	-2.270304	-0.268148
O	0.811136	-0.327348	-1.973316
O	-1.382313	-1.051033	1.799049
N	-1.235679	-0.264253	-0.346705
C	-2.091176	0.219596	-1.429206
C	2.081862	1.686407	0.102335
C	-3.199042	1.013937	-0.759372
C	0.936909	2.685408	-0.010576
C	-1.864767	-0.493137	0.846724
C	3.240716	2.188352	0.948801
C	1.330236	3.951082	-0.760931
C	1.300440	-3.212264	-0.809132
C	2.609103	-3.214500	-0.059256
H	-2.498827	-0.625457	-1.987348
H	-1.528914	0.849979	-2.113361
H	2.449004	1.421397	-0.890183
H	-2.893664	2.037388	-0.545603
H	-4.099910	1.032363	-1.368405
H	0.096160	2.225360	-0.534449
H	0.576349	2.935080	0.991054
H	2.922423	2.441396	1.961610
H	3.667049	3.086201	0.500831
H	4.040428	1.450553	1.014125
H	0.465700	4.605442	-0.877993
H	2.099559	4.522956	-0.241720
H	1.703222	3.719682	-1.760611
H	0.806728	-4.179235	-0.726326
H	1.454141	-3.008872	-1.870357
H	3.225044	-4.032023	-0.436540
H	3.167536	-2.289139	-0.197187
H	2.459582	-3.374856	1.008694

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	1.850663
S1	P3	2.070697
S2	C10	1.816195
S2	C12	1.773531
P3	N7	1.704795
P3	O5	1.481593
P3	O4	1.589869
O4	C15	1.446151
O6	C12	1.204547
N7	C12	1.368361
N7	C8	1.462119
C8	C10	1.518889
C8	H18	1.087009
C8	H17	1.091703
C9	C11	1.523702
C9	C13	1.520328
C9	H19	1.090924
C10	H20	1.089222
C10	H21	1.087577
C11	C14	1.523046
C11	H22	1.092221
C11	H23	1.093436
C13	H26	1.090025
C13	H25	1.090215
C13	H24	1.091386
C14	H29	1.091799
C14	H28	1.090173
C14	H27	1.090556
C15	H31	1.091417
C15	C16	1.508283
C15	H30	1.088872
C16	H33	1.089571
C16	H34	1.090224
C16	H32	1.090903

Solvation input


CPCM Dielectric	-0.03060301Eh
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	-1772.21104025	Eh
Nuclear Repulsion	1693.68092916	Eh
Electronic Energy	-3465.89196941	Eh
One Electron Energy	-5807.62728328	Eh
Two Electron Energy	2341.73531387	Eh
Potential Energy	-3539.44642169	Eh
Kinetic Energy	1767.23538144	Eh
Virial Ratio	2.00281550
Dispersion correction	-0.016710929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81997	-16.74265	0.07732
y	12.89592	-11.77932	1.11660
z	-6.67380	5.18103	-1.49277
μ [Debye]			4.74244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21104025	Eh
Final Single Point Energy	-1772.22775118
CPCM Dielectric	-0.03060301	Eh
Nuclear Repulsion	1693.68092916	Eh
Dispersion correction	-0.016710929	Eh

Report data

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