Propetamphos_CONF323_octanol

Title:	Propetamphos_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394795
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_CONF323_octanol
S	-2.065223	0.479762	1.896240
P	-2.076838	-0.061478	0.047465
O	-0.813246	0.475678	-0.834695
O	3.263773	-0.231016	0.236670
O	-1.921381	-1.630325	-0.243415
O	2.973814	-2.198430	-0.782573
N	-3.401968	0.390213	-0.810061
C	4.665715	-0.494087	0.481517
C	-4.123493	1.637343	-0.581523
C	0.505528	0.396003	-0.435822
C	5.054531	0.359330	1.669230
C	5.478995	-0.170212	-0.756245
C	-3.427600	2.867247	-1.133598
C	1.142535	-0.758977	-0.665725
C	2.541706	-1.126684	-0.416047
C	0.986163	1.682264	0.126820
C	-2.799687	-2.564510	0.386238
H	4.786338	-1.548215	0.741007
H	-4.286914	1.741777	0.490940
H	-5.107778	1.522099	-1.036378
H	-3.427971	0.061853	-1.770963
H	6.095383	0.166635	1.929769
H	4.447523	0.127525	2.545132
H	4.957823	1.424500	1.451527
H	5.193854	-0.783579	-1.610773
H	6.535032	-0.357540	-0.557726
H	5.372829	0.880094	-1.033998
H	-4.050594	3.751407	-0.988675
H	-2.475681	3.048379	-0.631202
H	-3.233717	2.768285	-2.203014
H	0.582298	-1.558037	-1.133983
H	2.057539	1.714443	0.278064
H	0.491699	1.866974	1.083950
H	0.701849	2.498905	-0.539592
H	-3.822221	-2.449657	0.023039
H	-2.439298	-3.558379	0.129796
H	-2.787566	-2.450836	1.471490

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	1.926407
P2	O5	1.603140
P2	N7	1.641751
P2	O3	1.631995
O3	C10	1.380077
O4	C8	1.447273
O4	C15	1.322740
O5	C17	1.428491
O6	C15	1.212311
N7	H21	1.015790
N7	C9	1.458822
C8	C12	1.516039
C8	H18	1.092278
C8	C11	1.513328
C9	H19	1.089858
C9	C13	1.517141
C9	H20	1.090409
C10	C16	1.483928
C10	C14	1.338885
C11	H24	1.091483
C11	H22	1.090131
C11	H23	1.090595
C12	H27	1.091586
C12	H26	1.090741
C12	H25	1.089836
C13	H29	1.091495
C13	H30	1.091345
C13	H28	1.091267
C14	H31	1.082418
C14	C15	1.468069
C16	H32	1.082477
C16	H34	1.091715
C16	H33	1.093028
C17	H35	1.091183
C17	H36	1.087850
C17	H37	1.091256

Solvation input


CPCM Dielectric	-0.02567320Eh
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	-1488.52792115	Eh
Nuclear Repulsion	1602.27892739	Eh
Electronic Energy	-3090.80684854	Eh
One Electron Energy	-5230.15696834	Eh
Two Electron Energy	2139.35011980	Eh
Potential Energy	-2972.26244273	Eh
Kinetic Energy	1483.73452158	Eh
Virial Ratio	2.00323063
Dispersion correction	-0.016856313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.44166	-11.32727	-0.88561
y	8.78661	-7.77203	1.01458
z	-1.88985	1.00564	-0.88421
μ [Debye]			4.09499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52792115	Eh
Final Single Point Energy	-1488.54477746
CPCM Dielectric	-0.0256732	Eh
Nuclear Repulsion	1602.27892739	Eh
Dispersion correction	-0.016856313	Eh

Report data

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