Propetamphos_CONF62_octanol

Title:	Propetamphos_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394729
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_CONF62_octanol
S	-1.447476	-0.208173	2.409046
P	-2.034557	-0.216786	0.577994
O	-1.227315	-1.227068	-0.432425
O	2.958895	0.697105	0.107317
O	-3.432902	-0.931750	0.261832
O	3.049224	-1.148081	-1.152211
N	-2.100986	1.265950	-0.110880
C	4.385731	0.894064	0.025241
C	-2.501761	1.538754	-1.486957
C	0.097073	-1.268316	-0.720572
C	5.084513	0.052765	1.075790
C	4.620781	2.376163	0.220946
C	-1.331568	1.823444	-2.410489
C	0.966899	-0.361402	-0.244258
C	2.408701	-0.352247	-0.500089
C	0.367823	-2.425130	-1.614496
C	-4.611587	-0.433559	0.894935
H	4.729379	0.603717	-0.970342
H	-3.187529	2.388038	-1.475927
H	-3.076475	0.690260	-1.859522
H	-1.640259	2.018217	0.380957
H	4.907974	-1.013623	0.934200
H	4.756571	0.325711	2.080662
H	6.161424	0.215737	1.019950
H	5.686779	2.590403	0.142331
H	4.284777	2.711930	1.203744
H	4.108996	2.967103	-0.539907
H	-0.665460	0.964557	-2.492998
H	-1.694254	2.063638	-3.410787
H	-0.746237	2.674114	-2.056982
H	0.618102	0.435354	0.398615
H	1.405657	-2.487968	-1.914918
H	-0.252108	-2.350673	-2.510402
H	0.093327	-3.354345	-1.110277
H	-4.532475	-0.493745	1.982102
H	-4.815491	0.598977	0.606104
H	-5.435635	-1.062923	0.565539

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	1.922886
P2	O3	1.641114
P2	O5	1.602030
P2	N7	1.636297
O3	C10	1.355999
O4	C8	1.442702
O4	C15	1.331464
O5	C17	1.427695
O6	C15	1.211975
N7	C9	1.458983
N7	H21	1.009989
C8	H18	1.092511
C8	C12	1.513330
C8	C11	1.516487
C9	H20	1.090432
C9	H19	1.091642
C9	C13	1.517666
C10	C16	1.486817
C10	C14	1.343862
C11	H23	1.091702
C11	H24	1.090603
C11	H22	1.090136
C12	H25	1.090152
C12	H26	1.091572
C12	H27	1.090886
C13	H30	1.091430
C13	H29	1.090793
C13	H28	1.090043
C14	C15	1.464352
C14	H31	1.081557
C16	H34	1.092257
C16	H32	1.082267
C16	H33	1.092019
C17	H35	1.091702
C17	H36	1.091389
C17	H37	1.087960

Solvation input


CPCM Dielectric	-0.02687537Eh
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	-1488.53215075	Eh
Nuclear Repulsion	1615.12077402	Eh
Electronic Energy	-3103.65292477	Eh
One Electron Energy	-5255.60863102	Eh
Two Electron Energy	2151.95570625	Eh
Potential Energy	-2972.27771098	Eh
Kinetic Energy	1483.74556023	Eh
Virial Ratio	2.00322602
Dispersion correction	-0.017209771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.43914	-12.68326	-1.24412
y	10.30277	-8.44937	1.85339
z	-9.57513	8.32463	-1.25050
μ [Debye]			6.50355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53215075	Eh
Final Single Point Energy	-1488.54936052
CPCM Dielectric	-0.02687537	Eh
Nuclear Repulsion	1615.12077402	Eh
Dispersion correction	-0.017209771	Eh

Report data

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