Propetamphos_CONF153_octanol

Title:	Propetamphos_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394873
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_CONF153_octanol
S	-1.505252	-0.101181	2.409486
P	-1.985851	-0.234700	0.553732
O	-1.156979	-1.343431	-0.328267
O	3.020445	0.626317	0.131166
O	-3.392812	-0.921788	0.215021
O	3.077655	-1.138263	-1.240488
N	-1.950477	1.185041	-0.264347
C	4.438901	0.853923	-0.007499
C	-2.128854	1.290809	-1.710070
C	0.158547	-1.357389	-0.658365
C	5.202087	-0.037787	0.952782
C	4.660882	2.325504	0.267927
C	-2.777501	2.608402	-2.081265
C	1.027230	-0.441052	-0.196765
C	2.457216	-0.394699	-0.512004
C	0.422430	-2.509424	-1.560803
C	-4.577245	-0.392905	0.813657
H	4.737003	0.631620	-1.034722
H	-2.758739	0.466665	-2.045672
H	-1.168381	1.185883	-2.222642
H	-1.437128	1.939701	0.170493
H	4.921504	0.165899	1.987768
H	6.272242	0.148320	0.854194
H	5.035422	-1.096298	0.752913
H	4.371297	2.593726	1.285602
H	4.100918	2.952120	-0.427464
H	5.717880	2.564087	0.148456
H	-2.166866	3.456000	-1.765364
H	-2.897941	2.674380	-3.162914
H	-3.762191	2.708372	-1.623941
H	0.690025	0.329079	0.484194
H	0.105379	-3.434976	-1.075643
H	1.466245	-2.599206	-1.831986
H	-0.168513	-2.407201	-2.473584
H	-4.732992	0.651259	0.537946
H	-5.408586	-0.985983	0.439518
H	-4.541063	-0.476544	1.900914

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	1.921621
P2	O3	1.641413
P2	O5	1.601984
P2	N7	1.638954
O3	C10	1.356381
O4	C8	1.443277
O4	C15	1.331679
O5	C17	1.428623
O6	C15	1.211825
N7	C9	1.460521
N7	H21	1.011002
C8	H18	1.092461
C8	C12	1.513501
C8	C11	1.516489
C9	H20	1.093731
C9	C13	1.514787
C9	H19	1.090228
C10	C16	1.487015
C10	C14	1.344380
C11	H22	1.091518
C11	H23	1.090682
C11	H24	1.090032
C12	H27	1.090156
C12	H25	1.091542
C12	H26	1.090769
C13	H28	1.091371
C13	H29	1.090332
C13	H30	1.090300
C14	C15	1.465054
C14	H31	1.081903
C16	H32	1.092038
C16	H33	1.082197
C16	H34	1.092169
C17	H35	1.091124
C17	H36	1.087589
C17	H37	1.091069

Solvation input


CPCM Dielectric	-0.02632493Eh
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	-1488.53268073	Eh
Nuclear Repulsion	1601.57791751	Eh
Electronic Energy	-3090.11059823	Eh
One Electron Energy	-5228.38369829	Eh
Two Electron Energy	2138.27310005	Eh
Potential Energy	-2972.27385361	Eh
Kinetic Energy	1483.74117288	Eh
Virial Ratio	2.00322934
Dispersion correction	-0.016486065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.50781	-10.51959	-1.01177
y	11.15387	-9.50252	1.65135
z	-9.47982	8.13287	-1.34694
μ [Debye]			5.99612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53268073	Eh
Final Single Point Energy	-1488.54916679
CPCM Dielectric	-0.02632493	Eh
Nuclear Repulsion	1601.57791751	Eh
Dispersion correction	-0.016486065	Eh

Report data

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