Propetamphos_CONF454_octanol

Title:	Propetamphos_CONF454_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394760
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF454_octanol
S	-3.191873	-2.054889	0.455414
P	-2.313966	-0.356193	0.212612
O	-0.991941	-0.048910	1.112909
O	3.265376	0.672853	-0.369949
O	-1.640445	-0.135466	-1.227397
O	3.044226	-1.426144	0.375878
N	-3.284290	0.923975	0.542072
C	4.668010	0.490352	-0.656595
C	-2.854223	2.304758	0.765970
C	0.230390	-0.655037	0.947671
C	5.482286	0.688746	0.607318
C	5.014906	1.496529	-1.732918
C	-2.143410	2.928936	-0.418728
C	1.185926	0.089560	0.379718
C	2.570600	-0.334582	0.151244
C	0.305023	-2.038888	1.480870
C	-2.412318	-0.340698	-2.409868
H	4.824038	-0.519384	-1.043933
H	-2.229501	2.381089	1.660142
H	-3.763257	2.868154	0.974171
H	-4.146402	0.665256	0.999564
H	6.542449	0.563748	0.384166
H	5.223746	-0.034056	1.381155
H	5.341602	1.692810	1.011682
H	4.867904	2.522074	-1.389310
H	4.416613	1.343590	-2.632110
H	6.062831	1.385645	-2.012043
H	-2.746704	2.859728	-1.324512
H	-1.964374	3.984978	-0.214419
H	-1.173800	2.472120	-0.614115
H	0.933835	1.094466	0.063487
H	-0.160542	-2.739070	0.782578
H	-0.246696	-2.108185	2.418330
H	1.327112	-2.358621	1.647021
H	-3.315054	0.273055	-2.413053
H	-1.785630	-0.050207	-3.250376
H	-2.692429	-1.389386	-2.517810

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	P2	1.927496
P2	O5	1.604985
P2	O3	1.628713
P2	N7	1.639787
O3	C10	1.374331
O4	C8	1.443210
O4	C15	1.330143
O5	C17	1.426936
O6	C15	1.210904
N7	H21	1.009689
N7	C9	1.463438
C8	H18	1.092677
C8	C12	1.513671
C8	C11	1.516536
C9	H19	1.093457
C9	H20	1.089544
C9	C13	1.516035
C10	C14	1.337925
C10	C16	1.484896
C11	H22	1.090581
C11	H24	1.091534
C11	H23	1.090004
C12	H27	1.090116
C12	H25	1.091521
C12	H26	1.090821
C13	H29	1.090422
C13	H28	1.090504
C13	H30	1.089496
C14	C15	1.466090
C14	H31	1.083230
C16	H32	1.092986
C16	H34	1.083744
C16	H33	1.089967
C17	H36	1.087923
C17	H35	1.091620
C17	H37	1.090807

Solvation input


CPCM Dielectric	-0.02405383Eh
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	-1488.52810915	Eh
Nuclear Repulsion	1602.32140601	Eh
Electronic Energy	-3090.84951517	Eh
One Electron Energy	-5230.15276634	Eh
Two Electron Energy	2139.30325117	Eh
Potential Energy	-2972.27486632	Eh
Kinetic Energy	1483.74675716	Eh
Virial Ratio	2.00322249
Dispersion correction	-0.017035196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63118	-16.85480	-0.22362
y	14.88584	-12.41411	2.47173
z	-6.56842	5.87306	-0.69536
μ [Debye]			6.55122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52810915	Eh
Final Single Point Energy	-1488.54514435
CPCM Dielectric	-0.02405383	Eh
Nuclear Repulsion	1602.32140601	Eh
Dispersion correction	-0.017035196	Eh

Report data

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