Propetamphos_CONF84_octanol

Title:	Propetamphos_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394710
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_CONF84_octanol
S	-1.281858	1.594801	0.949615
P	-2.059878	0.092321	0.036451
O	-1.056229	-1.166962	-0.246606
O	3.330870	-0.435760	0.829914
O	-3.198841	-0.708632	0.831922
O	3.112140	-0.739202	-1.376353
N	-2.699048	0.429864	-1.437527
C	4.750996	-0.197013	0.729080
C	-3.335532	1.703994	-1.756510
C	0.203705	-1.029474	-0.778993
C	5.332372	-0.542377	2.083293
C	5.007430	1.247088	0.343240
C	-4.703560	1.890583	-1.126748
C	1.207946	-0.834040	0.083019
C	2.624171	-0.674754	-0.270214
C	0.230745	-1.161462	-2.256695
C	-2.987381	-1.160512	2.171089
H	5.171910	-0.864160	-0.026988
H	-3.406099	1.757628	-2.842908
H	-2.664415	2.505656	-1.448855
H	-3.058746	-0.365213	-1.953484
H	4.922511	0.093267	2.870311
H	6.412395	-0.395724	2.065898
H	5.144719	-1.583929	2.347307
H	4.584515	1.932000	1.080466
H	4.592843	1.493354	-0.634227
H	6.081920	1.428253	0.297038
H	-5.384588	1.086029	-1.408281
H	-4.640444	1.916940	-0.037605
H	-5.145970	2.832744	-1.453653
H	0.969810	-0.767953	1.136951
H	-0.303071	-0.325924	-2.715298
H	-0.289116	-2.074270	-2.554891
H	1.237869	-1.187957	-2.654544
H	-2.324579	-2.026648	2.193772
H	-2.569742	-0.370452	2.797188
H	-3.959236	-1.447246	2.566651

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	1.922662
P2	N7	1.641671
P2	O5	1.603601
P2	O3	1.635000
O3	C10	1.374690
O4	C8	1.443581
O4	C15	1.329219
O5	C17	1.429083
O6	C15	1.210707
N7	C9	1.459544
N7	H21	1.013776
C8	C11	1.513660
C8	C12	1.516594
C8	H18	1.092654
C9	H20	1.089822
C9	H19	1.090008
C9	C13	1.517536
C10	C16	1.483831
C10	C14	1.337819
C11	H22	1.091525
C11	H23	1.090073
C11	H24	1.090756
C12	H27	1.090635
C12	H26	1.089941
C12	H25	1.091542
C13	H28	1.091039
C13	H29	1.091289
C13	H30	1.090991
C14	C15	1.468278
C14	H31	1.082520
C16	H33	1.091968
C16	H34	1.083183
C16	H32	1.092428
C17	H36	1.091154
C17	H37	1.087744
C17	H35	1.090877

Solvation input


CPCM Dielectric	-0.02472423Eh
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	-1488.52934605	Eh
Nuclear Repulsion	1595.76486578	Eh
Electronic Energy	-3084.29421183	Eh
One Electron Energy	-5217.35965545	Eh
Two Electron Energy	2133.06544362	Eh
Potential Energy	-2972.27920895	Eh
Kinetic Energy	1483.74986290	Eh
Virial Ratio	2.00322122
Dispersion correction	-0.016356959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07686	-8.20265	-1.12579
y	2.87318	-3.67191	-0.79873
z	-0.56705	0.28749	-0.27956
μ [Debye]			3.57981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52934605	Eh
Final Single Point Energy	-1488.54570301
CPCM Dielectric	-0.02472423	Eh
Nuclear Repulsion	1595.76486578	Eh
Dispersion correction	-0.016356959	Eh

Report data

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