Fosthiazate_CONF45_octanol

Title:	Fosthiazate_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383278
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_CONF45_octanol
S	1.712140	0.240977	0.508615
S	-3.362465	0.375843	0.333263
P	0.550111	-0.729808	-0.895541
O	0.515339	-2.243028	-0.434848
O	0.932941	-0.523308	-2.312014
O	-1.357247	-0.929451	1.442824
N	-1.048532	-0.162139	-0.698024
C	-1.816161	0.382743	-1.818543
C	1.602693	1.967230	-0.166061
C	-2.915159	1.230922	-1.203279
C	1.324196	2.914132	0.994081
C	-1.750983	-0.350831	0.460874
C	2.878711	2.292736	-0.916546
C	-0.035318	2.722225	1.644330
C	1.140536	-2.854055	0.712334
C	0.435633	-4.154811	0.992212
H	-2.236308	-0.431941	-2.410729
H	-1.183222	0.989133	-2.460775
H	0.755185	2.001185	-0.854665
H	-2.568955	2.236692	-0.968159
H	-3.779520	1.298962	-1.859662
H	2.120255	2.829685	1.739861
H	1.394752	3.929538	0.592628
H	2.816583	3.303075	-1.326128
H	3.038754	1.604826	-1.745818
H	3.750948	2.249047	-0.263000
H	-0.203071	3.476341	2.414057
H	-0.840514	2.816727	0.912790
H	-0.127113	1.745136	2.119364
H	2.195372	-3.017403	0.486003
H	1.071772	-2.194399	1.578172
H	0.505512	-4.842558	0.149241
H	0.903152	-4.633217	1.853363
H	-0.616338	-3.992835	1.228624

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	1.856641
S1	P3	2.065040
S2	C12	1.772347
S2	C10	1.814443
P3	O4	1.582176
P3	O5	1.481755
P3	N7	1.707899
O4	C15	1.442308
O6	C12	1.205842
N7	C8	1.463459
N7	C12	1.368242
C8	H18	1.086638
C8	C10	1.518471
C8	H17	1.091292
C9	C11	1.523192
C9	H19	1.092519
C9	C13	1.515719
C10	H20	1.089363
C10	H21	1.087469
C11	H23	1.094163
C11	H22	1.094088
C11	C14	1.519187
C13	H26	1.090793
C13	H24	1.091972
C13	H25	1.089278
C14	H28	1.091981
C14	H29	1.090315
C14	H27	1.090556
C15	H31	1.090665
C15	H30	1.091140
C15	C16	1.505718
C16	H34	1.090307
C16	H32	1.090174
C16	H33	1.090425

Solvation input


CPCM Dielectric	-0.03067915Eh
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	-1772.21142157	Eh
Nuclear Repulsion	1718.44911724	Eh
Electronic Energy	-3490.66053881	Eh
One Electron Energy	-5856.77723662	Eh
Two Electron Energy	2366.11669781	Eh
Potential Energy	-3539.44101392	Eh
Kinetic Energy	1767.22959236	Eh
Virial Ratio	2.00281901
Dispersion correction	-0.018322309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.90314	-8.25507	-0.35192
y	9.64608	-8.01727	1.62881
z	3.09410	-3.25701	-0.16291
μ [Debye]			4.25582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21142157	Eh
Final Single Point Energy	-1772.22974387
CPCM Dielectric	-0.03067915	Eh
Nuclear Repulsion	1718.44911724	Eh
Dispersion correction	-0.018322309	Eh

Report data

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