Propetamphos_CONF60_octanol

Title:	Propetamphos_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394732
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_CONF60_octanol
S	-1.459944	-0.169953	2.405742
P	-2.041617	-0.204774	0.572940
O	-1.235391	-1.229986	-0.422299
O	2.953029	0.685014	0.095873
O	-3.434727	-0.930902	0.264494
O	3.028061	-1.120380	-1.221853
N	-2.094020	1.267981	-0.136499
C	4.379421	0.880514	0.016359
C	-2.468082	1.533226	-1.521281
C	0.084676	-1.270997	-0.726064
C	5.074311	0.011695	1.047435
C	4.615273	2.357532	0.247994
C	-1.280983	1.859939	-2.408666
C	0.958845	-0.363513	-0.259419
C	2.396432	-0.346923	-0.535364
C	0.345836	-2.433673	-1.615304
C	-4.615043	-0.491093	0.936154
H	4.722877	0.612679	-0.985583
H	-3.180957	2.359849	-1.527928
H	-3.003253	0.667583	-1.912347
H	-1.663914	2.030639	0.367096
H	6.151198	0.177727	1.003172
H	4.900058	-1.050452	0.874503
H	4.738951	0.255676	2.057152
H	4.266934	2.669954	1.234169
H	4.111977	2.965624	-0.504805
H	5.682023	2.573025	0.187210
H	-1.621400	2.108312	-3.414774
H	-0.726192	2.718059	-2.025769
H	-0.592883	1.018148	-2.484944
H	0.615742	0.429171	0.391543
H	0.055541	-3.356364	-1.108012
H	1.384564	-2.511248	-1.908915
H	-0.268195	-2.355757	-2.514939
H	-4.474304	-0.470965	2.018212
H	-4.921250	0.498974	0.594897
H	-5.397822	-1.206905	0.696717

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	1.923205
P2	O3	1.640598
P2	O5	1.600986
P2	N7	1.635560
O3	C10	1.355187
O4	C8	1.441921
O4	C15	1.331598
O5	C17	1.427482
O6	C15	1.211800
N7	H21	1.010072
N7	C9	1.458732
C8	H18	1.092513
C8	C12	1.513560
C8	C11	1.516851
C9	H20	1.090265
C9	H19	1.091577
C9	C13	1.517695
C10	C16	1.486865
C10	C14	1.343673
C11	H24	1.091568
C11	H22	1.090510
C11	H23	1.090149
C12	H27	1.089994
C12	H25	1.091553
C12	H26	1.090775
C13	H29	1.091226
C13	H28	1.090792
C13	H30	1.089914
C14	C15	1.463925
C14	H31	1.081582
C16	H32	1.092234
C16	H33	1.082211
C16	H34	1.091993
C17	H36	1.091078
C17	H35	1.091358
C17	H37	1.087410

Solvation input


CPCM Dielectric	-0.02662706Eh
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	-1488.53201641	Eh
Nuclear Repulsion	1614.94535882	Eh
Electronic Energy	-3103.47737523	Eh
One Electron Energy	-5255.28023454	Eh
Two Electron Energy	2151.80285932	Eh
Potential Energy	-2972.28514041	Eh
Kinetic Energy	1483.75312400	Eh
Virial Ratio	2.00322081
Dispersion correction	-0.017173007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.57642	-12.82597	-1.24955
y	9.94974	-8.17386	1.77588
z	-9.36168	8.16795	-1.19373
μ [Debye]			6.29839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53201641	Eh
Final Single Point Energy	-1488.54918942
CPCM Dielectric	-0.02662706	Eh
Nuclear Repulsion	1614.94535882	Eh
Dispersion correction	-0.017173007	Eh

Report data

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