Fosthiazate_CONF447_octanol

Title:	Fosthiazate_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383279
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_CONF447_octanol
S	1.493763	0.319095	0.903239
S	-3.555419	-0.047789	0.869429
P	0.380198	-0.549167	-0.614934
O	0.460940	-2.109308	-0.315344
O	0.754348	-0.079447	-1.970019
O	-1.289499	-1.011539	1.831792
N	-1.279657	-0.291930	-0.342742
C	-2.096229	0.480405	-1.279016
C	2.163605	1.824174	0.062525
C	-3.539161	0.155598	-0.934240
C	1.078325	2.881996	-0.097963
C	-1.851990	-0.538680	0.877519
C	3.336134	2.283535	0.914862
C	1.565760	4.129046	-0.823149
C	1.724022	-2.811449	-0.355741
C	1.439491	-4.284928	-0.476811
H	-1.878291	0.194408	-2.304547
H	-1.897809	1.547294	-1.160406
H	2.530756	1.507956	-0.914507
H	-4.209253	0.960422	-1.227456
H	-3.869480	-0.770588	-1.402508
H	0.241075	2.461296	-0.659297
H	0.687606	3.149205	0.887577
H	3.831743	3.128460	0.435889
H	4.082007	1.497554	1.032503
H	3.015934	2.605828	1.907278
H	0.733141	4.809969	-1.003138
H	2.313140	4.678257	-0.250182
H	2.002642	3.882125	-1.792711
H	2.318200	-2.462567	-1.203299
H	2.278049	-2.594962	0.559128
H	2.384632	-4.828359	-0.491008
H	0.856584	-4.651483	0.368446
H	0.905814	-4.517108	-1.398521

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	1.849527
S1	P3	2.073344
S2	C10	1.815173
S2	C12	1.772769
P3	O4	1.590696
P3	O5	1.482188
P3	N7	1.701581
O4	C15	1.445687
O6	C12	1.204420
N7	C12	1.370214
N7	C8	1.462840
C8	H18	1.091646
C8	H17	1.086741
C8	C10	1.518691
C9	C11	1.524000
C9	C13	1.520630
C9	H19	1.090589
C10	H20	1.087539
C10	H21	1.089131
C11	C14	1.522702
C11	H22	1.092278
C11	H23	1.093321
C13	H24	1.090386
C13	H26	1.091462
C13	H25	1.089923
C14	H29	1.091735
C14	H28	1.090184
C14	H27	1.090553
C15	H31	1.091237
C15	H30	1.092301
C15	C16	1.505575
C16	H34	1.090077
C16	H32	1.090326
C16	H33	1.090230

Solvation input


CPCM Dielectric	-0.03010701Eh
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	-1772.21349368	Eh
Nuclear Repulsion	1677.14838537	Eh
Electronic Energy	-3449.36187905	Eh
One Electron Energy	-5774.57659903	Eh
Two Electron Energy	2325.21471998	Eh
Potential Energy	-3539.44522291	Eh
Kinetic Energy	1767.23172923	Eh
Virial Ratio	2.00281897
Dispersion correction	-0.015738113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.65483	-15.57889	0.07594
y	10.57038	-9.67550	0.89489
z	-7.12478	5.85701	-1.26777
μ [Debye]			3.94907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21349368	Eh
Final Single Point Energy	-1772.22923179
CPCM Dielectric	-0.03010701	Eh
Nuclear Repulsion	1677.14838537	Eh
Dispersion correction	-0.015738113	Eh

Report data

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