Propetamphos_CONF145_octanol

Title:	Propetamphos_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394876
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_CONF145_octanol
S	-1.844173	0.971251	1.741283
P	-2.079440	0.012576	0.092770
O	-0.931025	-1.115871	-0.230543
O	3.222170	-0.471538	-0.084336
O	-3.347618	-0.964737	0.021643
O	2.828928	1.665447	-0.616230
N	-2.142067	0.918495	-1.271976
C	4.649555	-0.260987	-0.012012
C	-2.702286	2.265439	-1.319709
C	0.421179	-0.973943	-0.246809
C	5.286780	-1.608074	-0.275992
C	5.018699	0.298575	1.347629
C	-4.218999	2.304180	-1.303135
C	0.997789	0.231745	-0.382677
C	2.425641	0.545396	-0.380242
C	1.079527	-2.307520	-0.109704
C	-3.612979	-1.923616	1.047726
H	4.946448	0.439222	-0.796121
H	-2.320090	2.733883	-2.226833
H	-2.295818	2.832705	-0.482546
H	-2.205052	0.401671	-2.141967
H	5.015460	-1.993426	-1.259798
H	4.998517	-2.344722	0.476113
H	6.372220	-1.510359	-0.248023
H	4.717840	-0.380817	2.147093
H	4.561378	1.270875	1.530683
H	6.099795	0.429435	1.408917
H	-4.639901	1.717809	-2.121421
H	-4.618216	1.914002	-0.365748
H	-4.573162	3.330249	-1.412716
H	0.380491	1.109301	-0.518005
H	1.883629	-2.442856	-0.828222
H	0.349877	-3.101163	-0.259885
H	1.502903	-2.430368	0.888476
H	-4.630222	-2.276630	0.895567
H	-2.928515	-2.769765	0.979992
H	-3.536977	-1.476221	2.039844

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	1.921459
P2	N7	1.639251
P2	O3	1.642188
P2	O5	1.602646
O3	C10	1.359729
O4	C8	1.444642
O4	C15	1.325207
O5	C17	1.429235
O6	C15	1.213608
N7	C9	1.459583
N7	H21	1.013883
C8	C12	1.515916
C8	H18	1.092367
C8	C11	1.513402
C9	C13	1.517298
C9	H19	1.090132
C9	H20	1.089885
C10	C16	1.493535
C10	C14	1.343362
C11	H24	1.090188
C11	H22	1.090864
C11	H23	1.091516
C12	H25	1.091436
C12	H27	1.090710
C12	H26	1.089963
C13	H29	1.091012
C13	H30	1.090989
C13	H28	1.091138
C14	H31	1.081423
C14	C15	1.461897
C16	H34	1.091193
C16	H32	1.086814
C16	H33	1.088491
C17	H37	1.090980
C17	H35	1.087453
C17	H36	1.090434

Solvation input


CPCM Dielectric	-0.02765772Eh
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	-1488.52822311	Eh
Nuclear Repulsion	1605.56327989	Eh
Electronic Energy	-3094.09150300	Eh
One Electron Energy	-5236.68445661	Eh
Two Electron Energy	2142.59295361	Eh
Potential Energy	-2972.27321050	Eh
Kinetic Energy	1483.74498739	Eh
Virial Ratio	2.00322376
Dispersion correction	-0.016951208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.68586	-11.19588	-0.51002
y	-4.85208	2.71143	-2.14065
z	-2.58541	1.47220	-1.11321
μ [Debye]			6.26838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52822311	Eh
Final Single Point Energy	-1488.54517432
CPCM Dielectric	-0.02765772	Eh
Nuclear Repulsion	1605.56327989	Eh
Dispersion correction	-0.016951208	Eh

Report data

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