Propetamphos_CONF339_octanol

Title:	Propetamphos_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394789
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_CONF339_octanol
S	-1.946956	0.199287	2.369739
P	-2.250826	-0.043795	0.488399
O	-1.103501	-0.916947	-0.303401
O	3.042979	-0.205043	-0.239008
O	-3.499715	-0.956922	0.074383
O	2.587641	1.937406	0.210206
N	-2.420409	1.331346	-0.372254
C	4.467175	0.038306	-0.266208
C	-2.658583	1.420404	-1.809396
C	0.237657	-0.714709	-0.372859
C	5.066021	-1.066693	-1.109054
C	5.022923	0.055798	1.143756
C	-1.896755	2.583207	-2.412193
C	0.795282	0.452990	-0.009649
C	2.214692	0.803369	-0.009279
C	0.911868	-1.938387	-0.900529
C	-3.671141	-2.271475	0.607435
H	4.652430	1.000348	-0.749153
H	-3.728314	1.523752	-2.008168
H	-2.340502	0.489267	-2.278149
H	-2.633543	2.159975	0.166008
H	6.145089	-0.927785	-1.179300
H	4.666992	-1.058909	-2.124264
H	4.884335	-2.050633	-0.672693
H	4.854538	-0.898160	1.646962
H	4.584967	0.848030	1.750218
H	6.099427	0.228750	1.109623
H	-2.113668	2.662785	-3.478237
H	-2.181684	3.528832	-1.946973
H	-0.820348	2.455962	-2.293509
H	0.167821	1.269499	0.319940
H	0.177489	-2.605172	-1.349197
H	1.407844	-2.485828	-0.097148
H	1.660695	-1.701613	-1.651265
H	-3.478371	-2.295036	1.681206
H	-4.706045	-2.554838	0.429673
H	-3.015126	-2.984930	0.107755

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	1.921163
P2	O3	1.644900
P2	O5	1.601541
P2	N7	1.631102
O3	C10	1.358098
O4	C8	1.445093
O4	C15	1.325039
O5	C17	1.428839
O6	C15	1.213798
N7	H21	1.010830
N7	C9	1.459464
C8	H18	1.092282
C8	C12	1.515639
C8	C11	1.513284
C9	C13	1.515209
C9	H19	1.092939
C9	H20	1.089918
C10	C16	1.493447
C10	C14	1.344019
C11	H22	1.090237
C11	H23	1.090842
C11	H24	1.091585
C12	H27	1.090843
C12	H26	1.089602
C12	H25	1.091607
C13	H29	1.091705
C13	H30	1.090380
C13	H28	1.090795
C14	C15	1.462016
C14	H31	1.081214
C16	H32	1.088677
C16	H33	1.091378
C16	H34	1.086466
C17	H36	1.087621
C17	H35	1.091192
C17	H37	1.090437

Solvation input


CPCM Dielectric	-0.02756284Eh
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	-1488.52978246	Eh
Nuclear Repulsion	1611.93059415	Eh
Electronic Energy	-3100.46037661	Eh
One Electron Energy	-5249.23433426	Eh
Two Electron Energy	2148.77395765	Eh
Potential Energy	-2972.27036550	Eh
Kinetic Energy	1483.74058304	Eh
Virial Ratio	2.00322779
Dispersion correction	-0.017305566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.05703	-16.45190	-0.39486
y	-3.80537	2.30507	-1.50031
z	-12.81425	10.69223	-2.12202
μ [Debye]			6.68149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52978246	Eh
Final Single Point Energy	-1488.54708802
CPCM Dielectric	-0.02756284	Eh
Nuclear Repulsion	1611.93059415	Eh
Dispersion correction	-0.017305566	Eh

Report data

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