Propetamphos_CONF187_octanol

Title:	Propetamphos_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394852
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_CONF187_octanol
S	-1.957573	0.652556	1.868125
P	-2.118892	-0.026391	0.078032
O	-0.860980	0.326459	-0.919075
O	3.240109	-0.267407	-0.210841
O	-2.121241	-1.614757	-0.124473
O	2.681036	-1.783823	1.335052
N	-3.431032	0.505651	-0.750102
C	4.653906	-0.464354	0.012569
C	-3.978523	1.851676	-0.614632
C	0.472804	0.128490	-0.755749
C	5.110532	0.368043	1.194808
C	5.344182	-0.067656	-1.274842
C	-3.168932	2.927983	-1.315689
C	0.960230	-0.684181	0.197485
C	2.363045	-0.967800	0.495141
C	1.234633	0.918280	-1.771378
C	-2.930923	-2.453465	0.701815
H	4.839616	-1.522609	0.209239
H	-4.068263	2.076613	0.447964
H	-4.992794	1.821930	-1.012891
H	-3.571292	0.085286	-1.661764
H	4.926030	1.430015	1.023219
H	6.182663	0.235235	1.344643
H	4.612469	0.076086	2.119321
H	5.002140	-0.672136	-2.115969
H	6.418888	-0.220924	-1.174658
H	5.178203	0.984403	-1.514142
H	-3.670426	3.892990	-1.230433
H	-2.175894	3.033485	-0.876205
H	-3.048572	2.707722	-2.377513
H	0.286225	-1.217302	0.853567
H	0.552656	1.342252	-2.505736
H	1.962335	0.304893	-2.297524
H	1.775384	1.741385	-1.302906
H	-2.847473	-2.177039	1.753768
H	-3.977330	-2.403891	0.398887
H	-2.566729	-3.469965	0.573865

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	1.921308
P2	N7	1.640301
P2	O3	1.643493
P2	O5	1.601225
O3	C10	1.358251
O4	C8	1.444826
O4	C15	1.325972
O5	C17	1.428904
O6	C15	1.213451
N7	C9	1.459411
N7	H21	1.013660
C8	H18	1.092278
C8	C12	1.513697
C8	C11	1.516272
C9	H19	1.089844
C9	C13	1.518340
C9	H20	1.090065
C10	C16	1.495210
C10	C14	1.344125
C11	H24	1.089968
C11	H23	1.090666
C11	H22	1.091452
C12	H26	1.090193
C12	H25	1.090818
C12	H27	1.091623
C13	H29	1.091055
C13	H30	1.091087
C13	H28	1.090873
C14	C15	1.461824
C14	H31	1.081177
C16	H34	1.090587
C16	H33	1.087485
C16	H32	1.088176
C17	H36	1.090500
C17	H37	1.087327
C17	H35	1.090862

Solvation input


CPCM Dielectric	-0.02820551Eh
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	-1488.52818658	Eh
Nuclear Repulsion	1605.76213044	Eh
Electronic Energy	-3094.29031702	Eh
One Electron Energy	-5237.19933301	Eh
Two Electron Energy	2142.90901599	Eh
Potential Energy	-2972.26815728	Eh
Kinetic Energy	1483.73997071	Eh
Virial Ratio	2.00322713
Dispersion correction	-0.016948442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97598	-12.94935	-0.97337
y	7.47257	-6.84468	0.62789
z	-9.28079	6.68803	-2.59276
μ [Debye]			7.21803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52818658	Eh
Final Single Point Energy	-1488.54513502
CPCM Dielectric	-0.02820551	Eh
Nuclear Repulsion	1605.76213044	Eh
Dispersion correction	-0.016948442	Eh

Report data

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