Propetamphos_CONF164_octanol

Title:	Propetamphos_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394869
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_CONF164_octanol
S	-1.460309	0.843602	2.158554
P	-2.058684	0.288944	0.416428
O	-0.986897	0.412940	-0.806485
O	3.402921	0.152596	0.511842
O	-2.388395	-1.276690	0.254446
O	2.863778	-1.566558	-0.815973
N	-3.358668	1.112693	-0.134912
C	4.779897	-0.272762	0.615688
C	-3.963162	0.956607	-1.454108
C	0.174439	-0.314092	-0.923917
C	5.300473	0.298523	1.916900
C	5.566843	0.212918	-0.585958
C	-3.526599	2.017942	-2.446738
C	1.227261	0.071843	-0.193280
C	2.554310	-0.554553	-0.226991
C	0.067147	-1.394469	-1.936482
C	-3.280699	-1.898066	1.180817
H	4.811870	-1.363817	0.662423
H	-5.047217	0.984287	-1.330880
H	-3.726715	-0.038403	-1.832017
H	-3.568416	1.975142	0.347783
H	5.279556	1.389821	1.915764
H	6.334318	-0.014451	2.064867
H	4.722425	-0.057989	2.770357
H	5.186285	-0.197496	-1.521268
H	6.607222	-0.100830	-0.491622
H	5.551166	1.302090	-0.654077
H	-3.773376	3.018778	-2.088372
H	-2.453132	1.979512	-2.631980
H	-4.037050	1.873590	-3.400092
H	1.113168	0.922945	0.465630
H	-0.432010	-1.011528	-2.828017
H	-0.544760	-2.213948	-1.553308
H	1.031559	-1.797044	-2.221232
H	-3.378363	-2.937478	0.876659
H	-2.884190	-1.858196	2.196230
H	-4.265881	-1.428840	1.161226

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	1.923721
P2	O3	1.630834
P2	O5	1.608153
P2	N7	1.634777
O3	C10	1.375161
O4	C8	1.444914
O4	C15	1.328937
O5	C17	1.428453
O6	C15	1.211125
N7	C9	1.459470
N7	H21	1.010350
C8	H18	1.092523
C8	C11	1.513446
C8	C12	1.516286
C9	H19	1.091387
C9	C13	1.517344
C9	H20	1.090306
C10	C16	1.484592
C10	C14	1.338361
C11	H24	1.090701
C11	H23	1.090267
C11	H22	1.091499
C12	H27	1.091413
C12	H26	1.090745
C12	H25	1.089986
C13	H29	1.090010
C13	H28	1.091328
C13	H30	1.091000
C14	H31	1.082384
C14	C15	1.467844
C16	H32	1.091163
C16	H34	1.083162
C16	H33	1.092153
C17	H36	1.090813
C17	H37	1.091394
C17	H35	1.087395

Solvation input


CPCM Dielectric	-0.02438796Eh
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	-1488.53106306	Eh
Nuclear Repulsion	1591.94433396	Eh
Electronic Energy	-3080.47539702	Eh
One Electron Energy	-5209.72929939	Eh
Two Electron Energy	2129.25390238	Eh
Potential Energy	-2972.27116540	Eh
Kinetic Energy	1483.74010234	Eh
Virial Ratio	2.00322898
Dispersion correction	-0.016437431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89481	-9.48586	-1.59104
y	-0.23158	0.39823	0.16665
z	-8.65476	7.64942	-1.00534
μ [Debye]			4.80251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53106306	Eh
Final Single Point Energy	-1488.54750049
CPCM Dielectric	-0.02438796	Eh
Nuclear Repulsion	1591.94433396	Eh
Dispersion correction	-0.016437431	Eh

Report data

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