Propetamphos_CONF91_octanol

Title:	Propetamphos_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394702
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_CONF91_octanol
S	-1.430566	0.893914	1.667433
P	-2.104170	-0.019323	0.112731
O	-1.040367	-0.224986	-1.112354
O	3.259067	0.308049	0.380647
O	-2.513122	-1.557817	0.315112
O	3.011874	-1.701294	-0.574923
N	-3.401722	0.686657	-0.601448
C	4.653595	0.079170	0.679044
C	-3.600429	2.131367	-0.657670
C	0.180608	-0.850049	-0.995264
C	4.975774	0.955841	1.870761
C	5.501590	0.407988	-0.533886
C	-2.721800	2.838226	-1.672573
C	1.180136	-0.154685	-0.440665
C	2.554384	-0.630040	-0.243883
C	0.178932	-2.213144	-1.581833
C	-3.393692	-1.930164	1.377463
H	4.791769	-0.968971	0.954592
H	-3.429405	2.535643	0.339753
H	-4.653434	2.298316	-0.885786
H	-3.792089	0.181540	-1.389830
H	6.017256	0.812934	2.159946
H	4.356928	0.702079	2.732248
H	4.834934	2.013956	1.642946
H	5.264400	-0.228881	-1.386122
H	6.555084	0.256420	-0.295590
H	5.373655	1.449400	-0.834519
H	-1.664689	2.749420	-1.417316
H	-2.864633	2.431589	-2.675026
H	-2.964499	3.901450	-1.707288
H	0.971171	0.848317	-0.093075
H	-0.196774	-2.171180	-2.606456
H	-0.495918	-2.863947	-1.022157
H	1.163607	-2.664446	-1.591704
H	-3.397841	-3.016814	1.417786
H	-3.047526	-1.539886	2.335605
H	-4.407489	-1.574455	1.189251

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	1.924797
P2	N7	1.640762
P2	O5	1.604732
P2	O3	1.635484
O3	C10	1.376660
O4	C8	1.444346
O4	C15	1.329145
O5	C17	1.429208
O6	C15	1.210979
N7	C9	1.459395
N7	H21	1.014434
C8	H18	1.092528
C8	C12	1.516053
C8	C11	1.514114
C9	H20	1.090288
C9	H19	1.089744
C9	C13	1.517124
C10	C16	1.483945
C10	C14	1.337971
C11	H24	1.091487
C11	H22	1.090291
C11	H23	1.090654
C12	H26	1.090691
C12	H27	1.091461
C12	H25	1.090031
C13	H28	1.091112
C13	H30	1.091125
C13	H29	1.091177
C14	C15	1.467393
C14	H31	1.081896
C16	H32	1.092139
C16	H34	1.083215
C16	H33	1.091881
C17	H36	1.090956
C17	H37	1.090751
C17	H35	1.087406

Solvation input


CPCM Dielectric	-0.02468744Eh
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	-1488.52938880	Eh
Nuclear Repulsion	1598.19334883	Eh
Electronic Energy	-3086.72273763	Eh
One Electron Energy	-5222.37667713	Eh
Two Electron Energy	2135.65393950	Eh
Potential Energy	-2972.27239154	Eh
Kinetic Energy	1483.74300275	Eh
Virial Ratio	2.00322589
Dispersion correction	-0.016140685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36075	-10.96011	-1.59936
y	4.80253	-4.71342	0.08911
z	-3.30322	2.45494	-0.84828
μ [Debye]			4.60724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5293888	Eh
Final Single Point Energy	-1488.54552948
CPCM Dielectric	-0.02468744	Eh
Nuclear Repulsion	1598.19334883	Eh
Dispersion correction	-0.016140685	Eh

Report data

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