Propetamphos_CONF557_octanol

Title:	Propetamphos_CONF557_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394743
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_CONF557_octanol
S	-3.303193	-0.165844	2.197526
P	-2.246813	-0.149467	0.592224
O	-1.075233	-1.291814	0.721800
O	3.114351	0.473923	0.250544
O	-2.984472	-0.547732	-0.778731
O	2.733324	-1.041607	-1.352424
N	-1.542968	1.279763	0.214214
C	4.406082	0.826754	-0.286626
C	-1.082551	1.711267	-1.103051
C	0.058754	-1.337033	-0.052546
C	5.201647	1.386226	0.872988
C	4.240402	1.830360	-1.412023
C	0.021276	2.740672	-0.967355
C	1.085107	-0.566809	0.328135
C	2.370392	-0.439683	-0.366434
C	-0.037394	-2.300118	-1.177738
C	-3.761257	-1.743559	-0.863810
H	4.896350	-0.074853	-0.661600
H	-1.911947	2.126590	-1.682257
H	-0.710774	0.849968	-1.657459
H	-1.747331	2.024918	0.865618
H	4.730598	2.279238	1.287890
H	6.199905	1.662960	0.534072
H	5.315073	0.652814	1.672306
H	3.645814	1.433137	-2.234939
H	5.219062	2.094531	-1.814333
H	3.767878	2.747396	-1.055385
H	0.343178	3.078112	-1.952792
H	-0.319957	3.617606	-0.413774
H	0.889332	2.330049	-0.450510
H	0.958350	0.052803	1.206448
H	-0.808275	-1.983242	-1.884058
H	-0.334564	-3.279314	-0.796605
H	0.897694	-2.407807	-1.714303
H	-4.255125	-1.730498	-1.832418
H	-3.137635	-2.635387	-0.794020
H	-4.519243	-1.774403	-0.079455

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	1.921770
P2	N7	1.637372
P2	O5	1.606945
P2	O3	1.641446
O3	C10	1.373893
O4	C8	1.442779
O4	C15	1.329967
O5	C17	1.428508
O6	C15	1.210871
N7	H21	1.010617
N7	C9	1.460605
C8	C11	1.513485
C8	H18	1.092641
C8	C12	1.516968
C9	H20	1.089689
C9	H19	1.093559
C9	C13	1.515428
C10	C14	1.338493
C10	C16	1.484195
C11	H22	1.091559
C11	H23	1.089938
C11	H24	1.090719
C12	H27	1.091524
C12	H26	1.090603
C12	H25	1.090189
C13	H29	1.091744
C13	H30	1.090533
C13	H28	1.090217
C14	H31	1.082322
C14	C15	1.466474
C16	H33	1.091969
C16	H32	1.092500
C16	H34	1.083461
C17	H35	1.087326
C17	H37	1.091195
C17	H36	1.090473

Solvation input


CPCM Dielectric	-0.02611938Eh
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	-1488.52795234	Eh
Nuclear Repulsion	1628.24579957	Eh
Electronic Energy	-3116.77375190	Eh
One Electron Energy	-5281.26815418	Eh
Two Electron Energy	2164.49440228	Eh
Potential Energy	-2972.26001623	Eh
Kinetic Energy	1483.73206389	Eh
Virial Ratio	2.00323231
Dispersion correction	-0.018931811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99776	-19.25897	0.73879
y	10.11232	-9.17092	0.94141
z	-13.18941	11.58925	-1.60017
μ [Debye]			5.07889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52795234	Eh
Final Single Point Energy	-1488.54688415
CPCM Dielectric	-0.02611938	Eh
Nuclear Repulsion	1628.24579957	Eh
Dispersion correction	-0.018931811	Eh

Report data

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