Propetamphos_CONF6_octanol

Title:	Propetamphos_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394733
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_CONF6_octanol
S	-2.562606	1.183022	1.571212
P	-2.253205	0.058130	0.040811
O	-0.713572	-0.457431	-0.173040
O	3.764116	-1.041249	0.035548
O	-2.939932	-1.389495	0.095450
O	3.313811	1.117569	-0.344683
N	-2.673551	0.692094	-1.410693
C	5.188343	-0.806856	0.041721
C	-3.752790	1.660150	-1.582249
C	0.446443	0.253123	-0.243918
C	5.833919	-2.122356	-0.338203
C	5.628922	-0.319185	1.408273
C	-5.143596	1.058915	-1.506264
C	1.552128	-0.492921	-0.084664
C	2.933376	-0.017193	-0.150657
C	0.350017	1.710170	-0.512591
C	-2.824510	-2.226237	1.248722
H	5.429417	-0.056104	-0.714579
H	-3.596564	2.137322	-2.549846
H	-3.634049	2.438750	-0.828971
H	-2.489798	0.109103	-2.219436
H	5.507664	-2.458887	-1.323122
H	5.609719	-2.906484	0.387118
H	6.916752	-2.001034	-0.373354
H	6.709264	-0.169312	1.412735
H	5.389419	-1.049318	2.183352
H	5.166719	0.631243	1.675098
H	-5.896927	1.823509	-1.701490
H	-5.275018	0.264861	-2.242729
H	-5.343321	0.642372	-0.517682
H	1.421783	-1.551385	0.105860
H	-0.188543	2.213451	0.292677
H	-0.204031	1.892623	-1.434380
H	1.329707	2.162412	-0.601671
H	-3.058798	-1.677691	2.162165
H	-3.543326	-3.033181	1.126663
H	-1.822691	-2.650143	1.329409

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	1.924380
P2	O5	1.603184
P2	O3	1.637683
P2	N7	1.638739
O3	C10	1.362184
O4	C8	1.443399
O4	C15	1.331725
O5	C17	1.429509
O6	C15	1.212461
N7	C9	1.459904
N7	H21	1.013760
C8	C12	1.516376
C8	C11	1.513820
C8	H18	1.092582
C9	H19	1.090112
C9	C13	1.517102
C9	H20	1.089837
C10	C16	1.484745
C10	C14	1.343310
C11	H24	1.090175
C11	H22	1.090762
C11	H23	1.091427
C12	H27	1.090019
C12	H25	1.090697
C12	H26	1.091423
C13	H30	1.091189
C13	H28	1.090974
C13	H29	1.090951
C14	H31	1.083344
C14	C15	1.462367
C16	H32	1.091694
C16	H34	1.082705
C16	H33	1.090850
C17	H37	1.090802
C17	H35	1.090950
C17	H36	1.087545

Solvation input


CPCM Dielectric	-0.02398714Eh
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	-1488.52912089	Eh
Nuclear Repulsion	1569.08151554	Eh
Electronic Energy	-3057.61063643	Eh
One Electron Energy	-5163.59835235	Eh
Two Electron Energy	2105.98771592	Eh
Potential Energy	-2972.27560947	Eh
Kinetic Energy	1483.74648858	Eh
Virial Ratio	2.00322335
Dispersion correction	-0.015927430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.24961	-10.77833	-0.52872
y	-3.28552	2.03503	-1.25050
z	-3.76521	2.43391	-1.33131
μ [Debye]			4.83320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52912089	Eh
Final Single Point Energy	-1488.54504832
CPCM Dielectric	-0.02398714	Eh
Nuclear Repulsion	1569.08151554	Eh
Dispersion correction	-0.015927430	Eh

Report data

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