Propetamphos_CONF104_octanol

Title:	Propetamphos_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394903
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_CONF104_octanol
S	-1.744384	0.236730	2.187991
P	-2.141735	-0.410354	0.419639
O	-1.205023	-1.649647	-0.113138
O	2.791558	0.677679	0.075490
O	-3.482624	-1.274314	0.263740
O	2.982578	-1.172824	-1.166305
N	-2.173175	0.723848	-0.757783
C	4.181348	1.021112	-0.106553
C	-1.727808	2.108136	-0.682097
C	0.104591	-1.606378	-0.469441
C	5.035982	0.260078	0.887305
C	4.272162	2.520468	0.079431
C	-0.579179	2.405884	-1.625209
C	0.905407	-0.591780	-0.104846
C	2.313747	-0.438201	-0.472878
C	0.445492	-2.811824	-1.269016
C	-4.724771	-0.690535	0.659166
H	4.482076	0.766034	-1.125315
H	-1.439740	2.315046	0.347641
H	-2.574224	2.760804	-0.907583
H	-2.426778	0.402826	-1.686219
H	6.083468	0.534835	0.757181
H	4.962880	-0.818892	0.751636
H	4.753827	0.498678	1.914225
H	3.647142	3.051569	-0.639539
H	5.301220	2.846007	-0.074030
H	3.973978	2.821068	1.085467
H	-0.316435	3.463201	-1.568341
H	0.309214	1.825546	-1.376269
H	-0.847185	2.190127	-2.661025
H	0.516026	0.196766	0.525218
H	-0.103691	-2.799740	-2.213479
H	0.136531	-3.710142	-0.731119
H	1.503685	-2.882627	-1.486263
H	-4.723269	-0.435900	1.719934
H	-4.950096	0.203904	0.076196
H	-5.494319	-1.435599	0.473548

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	1.924493
P2	O5	1.602721
P2	O3	1.642293
P2	N7	1.635153
O3	C10	1.357908
O4	C8	1.443122
O4	C15	1.331991
O5	C17	1.428317
O6	C15	1.211547
N7	C9	1.456136
N7	H21	1.014575
C8	H18	1.092418
C8	C12	1.513574
C8	C11	1.515693
C9	H20	1.092355
C9	H19	1.089108
C9	C13	1.515738
C10	C14	1.342998
C10	C16	1.486147
C11	H22	1.090711
C11	H23	1.089920
C11	H24	1.091378
C12	H26	1.090177
C12	H27	1.091505
C12	H25	1.090704
C13	H28	1.090957
C13	H30	1.091464
C13	H29	1.089957
C14	H31	1.081852
C14	C15	1.463713
C16	H33	1.091680
C16	H34	1.082581
C16	H32	1.092592
C17	H35	1.090903
C17	H37	1.087096
C17	H36	1.091167

Solvation input


CPCM Dielectric	-0.02662670Eh
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	-1488.52983665	Eh
Nuclear Repulsion	1622.96727861	Eh
Electronic Energy	-3111.49711526	Eh
One Electron Energy	-5271.35542431	Eh
Two Electron Energy	2159.85830905	Eh
Potential Energy	-2972.28399800	Eh
Kinetic Energy	1483.75416135	Eh
Virial Ratio	2.00321864
Dispersion correction	-0.017252743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.94527	-15.07507	-1.12980
y	12.11908	-10.86130	1.25778
z	-7.70157	6.11980	-1.58176
μ [Debye]			5.88493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52983665	Eh
Final Single Point Energy	-1488.54708939
CPCM Dielectric	-0.0266267	Eh
Nuclear Repulsion	1622.96727861	Eh
Dispersion correction	-0.017252743	Eh

Report data

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