Propetamphos_CONF83_octanol

Title:	Propetamphos_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394711
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_CONF83_octanol
S	-1.369895	1.735268	0.803142
P	-2.080175	0.115883	0.044749
O	-1.032434	-1.131495	-0.086225
O	3.335423	-0.094287	0.791905
O	-3.206156	-0.636226	0.903448
O	3.108180	-0.757352	-1.333341
N	-2.709225	0.268342	-1.464830
C	4.746483	0.166397	0.634674
C	-3.383215	1.479918	-1.921858
C	0.215958	-1.039585	-0.653182
C	5.536441	-1.117391	0.797412
C	5.099873	1.200416	1.682428
C	-4.752916	1.700176	-1.306712
C	1.221461	-0.674387	0.150002
C	2.628371	-0.532021	-0.244652
C	0.231893	-1.416312	-2.088596
C	-3.016113	-0.927818	2.289128
H	4.921190	0.584601	-0.359596
H	-3.461285	1.405871	-3.006565
H	-2.732883	2.329486	-1.714640
H	-3.056358	-0.588240	-1.880797
H	5.277064	-1.859462	0.042487
H	5.376158	-1.556403	1.783782
H	6.601514	-0.905472	0.695721
H	4.926506	0.824450	2.692350
H	4.522820	2.116563	1.550569
H	6.155221	1.460360	1.600206
H	-5.224522	2.583621	-1.739466
H	-5.411115	0.848662	-1.485155
H	-4.684955	1.857814	-0.229193
H	0.991089	-0.445119	1.182445
H	-0.316692	-0.675840	-2.675466
H	-0.277472	-2.372371	-2.224476
H	1.235813	-1.497091	-2.487301
H	-3.989316	-1.195631	2.694119
H	-2.331311	-1.766023	2.423878
H	-2.634457	-0.060714	2.830552

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	1.924075
P2	N7	1.642491
P2	O5	1.603392
P2	O3	1.634279
O3	C10	1.374180
O4	C15	1.328903
O4	C8	1.443526
O5	C17	1.428724
O6	C15	1.210882
N7	C9	1.459813
N7	H21	1.013540
C8	H18	1.092698
C8	C12	1.513892
C8	C11	1.516123
C9	H20	1.089788
C9	H19	1.090031
C9	C13	1.517564
C10	C16	1.484113
C10	C14	1.337726
C11	H22	1.089889
C11	H24	1.090702
C11	H23	1.091489
C12	H26	1.090735
C12	H27	1.089996
C12	H25	1.091489
C13	H29	1.090937
C13	H30	1.091108
C13	H28	1.090946
C14	C15	1.468133
C14	H31	1.082393
C16	H33	1.091771
C16	H34	1.083211
C16	H32	1.092548
C17	H37	1.091179
C17	H35	1.087596
C17	H36	1.090733

Solvation input


CPCM Dielectric	-0.02471858Eh
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	-1488.52930723	Eh
Nuclear Repulsion	1592.24952958	Eh
Electronic Energy	-3080.77883681	Eh
One Electron Energy	-5210.31242151	Eh
Two Electron Energy	2129.53358470	Eh
Potential Energy	-2972.27795096	Eh
Kinetic Energy	1483.74864372	Eh
Virial Ratio	2.00322202
Dispersion correction	-0.016294581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.60793	-8.70779	-1.09986
y	0.30676	-1.17806	-0.87131
z	-0.53155	0.33689	-0.19466
μ [Debye]			3.60072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52930723	Eh
Final Single Point Energy	-1488.54560181
CPCM Dielectric	-0.02471858	Eh
Nuclear Repulsion	1592.24952958	Eh
Dispersion correction	-0.016294581	Eh

Report data

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