Propetamphos_CONF253_octanol

Title:	Propetamphos_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394824
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_CONF253_octanol
S	-2.644472	-1.829130	-1.296572
P	-2.130583	-0.321339	-0.213358
O	-1.065762	-0.613095	0.985462
O	3.305398	0.611029	0.358225
O	-1.307744	0.834528	-0.969138
O	3.125957	-1.616412	0.478830
N	-3.363629	0.375996	0.594800
C	4.734951	0.558968	0.161517
C	-3.284254	1.595244	1.389266
C	0.208914	-1.100817	0.804089
C	5.271026	1.894485	0.630679
C	5.049040	0.291260	-1.297405
C	-3.830229	2.813529	0.668992
C	1.190910	-0.205520	0.646161
C	2.616622	-0.518133	0.489808
C	0.276239	-2.580306	0.887615
C	-1.757750	1.303700	-2.239836
H	5.151199	-0.236914	0.783721
H	-2.247077	1.764065	1.679478
H	-3.833183	1.428206	2.317444
H	-4.278997	-0.027194	0.461140
H	4.867716	2.719529	0.040706
H	6.356018	1.910036	0.526287
H	5.037807	2.073753	1.680953
H	4.627008	1.066431	-1.939614
H	4.672774	-0.675852	-1.630525
H	6.129861	0.289217	-1.443727
H	-3.239207	3.053123	-0.215645
H	-4.864039	2.658870	0.356385
H	-3.809933	3.681919	1.329263
H	0.932238	0.845469	0.637453
H	-0.201618	-2.917096	1.809849
H	1.291880	-2.955219	0.861056
H	-0.284727	-3.022255	0.060789
H	-1.137235	2.159271	-2.496954
H	-1.640804	0.533885	-3.003357
H	-2.801813	1.621036	-2.210090

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	1.926361
P2	O3	1.629765
P2	N7	1.630889
P2	O5	1.607575
O3	C10	1.376796
O4	C8	1.443962
O4	C15	1.329185
O5	C17	1.427341
O6	C15	1.210686
N7	H21	1.009121
N7	C9	1.457409
C8	C12	1.516170
C8	C11	1.513636
C8	H18	1.092625
C9	H20	1.091210
C9	C13	1.516938
C9	H19	1.090165
C10	C14	1.338213
C10	C16	1.483374
C11	H23	1.090113
C11	H24	1.090690
C11	H22	1.091524
C12	H25	1.091528
C12	H26	1.089886
C12	H27	1.090683
C13	H30	1.091087
C13	H28	1.090548
C13	H29	1.091057
C14	C15	1.467933
C14	H31	1.082389
C16	H32	1.091920
C16	H33	1.082955
C16	H34	1.092540
C17	H36	1.090530
C17	H37	1.091629
C17	H35	1.087727

Solvation input


CPCM Dielectric	-0.02451322Eh
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	-1488.53044725	Eh
Nuclear Repulsion	1593.49325154	Eh
Electronic Energy	-3082.02369880	Eh
One Electron Energy	-5212.57216363	Eh
Two Electron Energy	2130.54846483	Eh
Potential Energy	-2972.27618888	Eh
Kinetic Energy	1483.74574163	Eh
Virial Ratio	2.00322475
Dispersion correction	-0.016468083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85291	-12.49554	-0.64263
y	16.01998	-13.45164	2.56833
z	-0.07109	0.44529	0.37420
μ [Debye]			6.79633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53044725	Eh
Final Single Point Energy	-1488.54691533
CPCM Dielectric	-0.02451322	Eh
Nuclear Repulsion	1593.49325154	Eh
Dispersion correction	-0.016468083	Eh

Report data

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