Propetamphos_CONF405_octanol

Title:	Propetamphos_CONF405_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394770
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_CONF405_octanol
S	-3.715411	-0.052388	1.377771
P	-2.226463	-0.278926	0.185204
O	-0.984400	-0.959398	0.996804
O	3.234779	0.598066	0.126878
O	-2.355741	-1.376984	-0.979542
O	3.009536	-1.498458	-0.620332
N	-1.756808	1.088450	-0.596315
C	4.625277	0.660332	-0.257255
C	-1.979309	2.440241	-0.096333
C	0.238022	-1.298188	0.466681
C	5.247917	1.734622	0.608440
C	4.748195	0.967268	-1.737111
C	-1.012324	2.878280	0.987230
C	1.161536	-0.332843	0.373632
C	2.540001	-0.511840	-0.099357
C	0.357888	-2.747655	0.168545
C	-3.355898	-1.230702	-1.987515
H	5.097320	-0.300305	-0.036968
H	-3.004470	2.501417	0.268030
H	-1.913717	3.109351	-0.954861
H	-0.999598	0.994501	-1.262768
H	5.150082	1.501570	1.669409
H	4.794474	2.710471	0.425360
H	6.311767	1.813957	0.384770
H	4.279318	1.922099	-1.981394
H	4.300439	0.192709	-2.359234
H	5.802379	1.034234	-2.008798
H	0.020841	2.850728	0.638604
H	-1.230809	3.902378	1.293954
H	-1.094781	2.243774	1.871045
H	0.901415	0.663323	0.708226
H	-0.008188	-3.324762	1.019660
H	1.377541	-3.045697	-0.044000
H	-0.263267	-3.014376	-0.688636
H	-4.351669	-1.152745	-1.547679
H	-3.168781	-0.355391	-2.610426
H	-3.312405	-2.123599	-2.606701

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	1.921068
P2	O5	1.605951
P2	O3	1.632317
P2	N7	1.643492
O3	C10	1.374818
O4	C8	1.443925
O4	C15	1.328830
O5	C17	1.427488
O6	C15	1.210493
N7	H21	1.013091
N7	C9	1.458365
C8	C12	1.516342
C8	C11	1.513673
C8	H18	1.092783
C9	H19	1.089705
C9	H20	1.090450
C9	C13	1.516920
C10	C14	1.339189
C10	C16	1.484657
C11	H23	1.091517
C11	H22	1.090660
C11	H24	1.090000
C12	H27	1.090689
C12	H25	1.091431
C12	H26	1.089708
C13	H28	1.090747
C13	H30	1.091112
C13	H29	1.091143
C14	C15	1.468307
C14	H31	1.082572
C16	H33	1.083373
C16	H34	1.091665
C16	H32	1.091541
C17	H37	1.087450
C17	H35	1.091372
C17	H36	1.090505

Solvation input


CPCM Dielectric	-0.02699997Eh
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	-1488.52836396	Eh
Nuclear Repulsion	1605.66430776	Eh
Electronic Energy	-3094.19267171	Eh
One Electron Energy	-5236.22119416	Eh
Two Electron Energy	2142.02852244	Eh
Potential Energy	-2972.26619237	Eh
Kinetic Energy	1483.73782841	Eh
Virial Ratio	2.00322869
Dispersion correction	-0.017119524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.43298	-18.24922	1.18376
y	11.83091	-10.41947	1.41144
z	-8.01010	6.16666	-1.84344
μ [Debye]			6.62417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52836396	Eh
Final Single Point Energy	-1488.54548348
CPCM Dielectric	-0.02699997	Eh
Nuclear Repulsion	1605.66430776	Eh
Dispersion correction	-0.017119524	Eh

Report data

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