Propetamphos_CONF269_octanol

Title:	Propetamphos_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394817
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_CONF269_octanol
S	-3.932700	-0.667981	0.132806
P	-2.094232	-0.125871	0.018342
O	-1.134157	-1.428052	0.291589
O	3.024508	0.393197	-0.634308
O	-1.623608	0.420512	-1.420069
O	3.184077	-1.329188	0.784749
N	-1.594369	1.012464	1.094164
C	4.453565	0.591526	-0.662577
C	-2.494101	2.055149	1.587323
C	0.213985	-1.498532	0.480912
C	4.901780	1.374969	0.555798
C	4.747704	1.322557	-1.955404
C	-2.796651	3.142153	0.572660
C	1.054350	-0.600990	-0.059580
C	2.510704	-0.588756	0.102803
C	0.539824	-2.684844	1.314004
C	-1.843535	-0.348344	-2.605317
H	4.946330	-0.383687	-0.678350
H	-2.021510	2.482066	2.472044
H	-3.414748	1.580201	1.924231
H	-0.634184	1.324114	0.999900
H	5.978724	1.540453	0.506282
H	4.695394	0.846992	1.486348
H	4.415820	2.351465	0.596141
H	4.400000	0.759585	-2.822594
H	5.823739	1.460212	-2.061767
H	4.281287	2.309310	-1.974160
H	-3.408472	3.924055	1.024682
H	-1.880942	3.606949	0.203808
H	-3.346021	2.747304	-0.283411
H	0.667334	0.184647	-0.694557
H	1.602008	-2.891802	1.351594
H	0.023283	-3.562663	0.921922
H	0.178941	-2.529898	2.333610
H	-2.888709	-0.648993	-2.690456
H	-1.588017	0.289956	-3.447585
H	-1.209469	-1.235872	-2.625970

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	1.920143
P2	N7	1.644099
P2	O5	1.609052
P2	O3	1.640757
O3	C10	1.363194
O4	C8	1.443031
O4	C15	1.330999
O5	C17	1.429797
O6	C15	1.211083
N7	C9	1.462845
N7	H21	1.013887
C8	C12	1.514043
C8	C11	1.516284
C8	H18	1.092752
C9	H19	1.090106
C9	H20	1.089345
C9	C13	1.517450
C10	C16	1.485782
C10	C14	1.343103
C11	H22	1.090709
C11	H23	1.089623
C11	H24	1.091480
C12	H26	1.090006
C12	H27	1.091594
C12	H25	1.090804
C13	H28	1.090880
C13	H29	1.091151
C13	H30	1.091133
C14	C15	1.465430
C14	H31	1.081759
C16	H34	1.092630
C16	H32	1.082811
C16	H33	1.091379
C17	H36	1.087259
C17	H35	1.090884
C17	H37	1.090950

Solvation input


CPCM Dielectric	-0.02522420Eh
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	-1488.52801940	Eh
Nuclear Repulsion	1605.23891799	Eh
Electronic Energy	-3093.76693739	Eh
One Electron Energy	-5235.27511534	Eh
Two Electron Energy	2141.50817795	Eh
Potential Energy	-2972.25586813	Eh
Kinetic Energy	1483.72784872	Eh
Virial Ratio	2.00323521
Dispersion correction	-0.016493962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98603	-16.55593	1.43010
y	13.05381	-11.51248	1.54133
z	-2.82621	2.03852	-0.78770
μ [Debye]			5.70707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5280194	Eh
Final Single Point Energy	-1488.54451336
CPCM Dielectric	-0.0252242	Eh
Nuclear Repulsion	1605.23891799	Eh
Dispersion correction	-0.016493962	Eh

Report data

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