Propetamphos_CONF294_octanol

Title:	Propetamphos_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394809
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_CONF294_octanol
S	-3.024638	-1.501165	1.739123
P	-2.390628	-0.210928	0.460274
O	-0.809064	0.181509	0.510565
O	3.651112	0.688317	-0.039063
O	-2.468678	-0.651251	-1.080994
O	3.137551	-1.487980	-0.096641
N	-3.117620	1.253746	0.599884
C	5.059891	0.426643	-0.209442
C	-2.637041	2.513775	0.029098
C	0.314781	-0.552839	0.274404
C	5.783677	1.617562	0.381891
C	5.380255	0.226081	-1.677719
C	-2.445482	2.483653	-1.474679
C	1.436070	0.182221	0.191881
C	2.794065	-0.329742	0.003597
C	0.172238	-2.027142	0.176528
C	-3.693252	-1.162715	-1.608964
H	5.326014	-0.471385	0.353160
H	-1.711756	2.835426	0.515330
H	-3.394246	3.257587	0.275175
H	-3.636326	1.358874	1.460373
H	5.542061	2.540426	-0.148558
H	6.860489	1.464070	0.309059
H	5.540059	1.751042	1.436678
H	4.863014	-0.636369	-2.097900
H	6.450778	0.055958	-1.798608
H	5.114280	1.107988	-2.263281
H	-1.613552	1.851498	-1.782867
H	-3.347083	2.144765	-1.986045
H	-2.225115	3.493099	-1.823128
H	1.341678	1.257366	0.286283
H	-0.277247	-2.426185	1.086902
H	1.132045	-2.505270	0.025895
H	-0.478043	-2.303563	-0.654659
H	-3.996177	-2.072485	-1.088879
H	-4.495301	-0.426229	-1.540824
H	-3.511663	-1.394629	-2.655652

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	1.924093
P2	N7	1.641121
P2	O5	1.604831
P2	O3	1.630301
O3	C10	1.363109
O4	C8	1.442969
O4	C15	1.331463
O5	C17	1.428261
O6	C15	1.212248
N7	C9	1.464386
N7	H21	1.010222
C8	C12	1.516145
C8	C11	1.513879
C8	H18	1.092610
C9	H20	1.089573
C9	H19	1.093633
C9	C13	1.516228
C10	C14	1.343284
C10	C16	1.484408
C11	H23	1.090132
C11	H24	1.090753
C11	H22	1.091528
C12	H27	1.091506
C12	H25	1.089913
C12	H26	1.090677
C13	H30	1.090394
C13	H29	1.090516
C13	H28	1.089361
C14	C15	1.463457
C14	H31	1.083401
C16	H32	1.090895
C16	H33	1.082832
C16	H34	1.090938
C17	H37	1.087343
C17	H36	1.091026
C17	H35	1.090841

Solvation input


CPCM Dielectric	-0.02324847Eh
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	-1488.52846618	Eh
Nuclear Repulsion	1583.42659697	Eh
Electronic Energy	-3071.95506315	Eh
One Electron Energy	-5192.22753893	Eh
Two Electron Energy	2120.27247578	Eh
Potential Energy	-2972.27148490	Eh
Kinetic Energy	1483.74301872	Eh
Virial Ratio	2.00322525
Dispersion correction	-0.016649906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.83264	-15.47278	-0.64014
y	10.80306	-8.78588	2.01718
z	-12.31723	11.16519	-1.15204
μ [Debye]			6.12462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52846618	Eh
Final Single Point Energy	-1488.54511609
CPCM Dielectric	-0.02324847	Eh
Nuclear Repulsion	1583.42659697	Eh
Dispersion correction	-0.016649906	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License