Propetamphos_CONF158_octanol

Title:	Propetamphos_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394872
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_CONF158_octanol
S	-1.571283	-0.437326	2.394555
P	-1.990851	-0.320664	0.522558
O	-1.178076	-1.346569	-0.469182
O	3.016560	0.455844	0.336642
O	-3.411640	-0.893264	0.056140
O	3.103898	-1.187729	-1.177734
N	-1.857175	1.188722	-0.098662
C	4.441965	0.673202	0.278723
C	-1.980535	1.512369	-1.516800
C	0.145598	-1.353248	-0.768966
C	4.833862	1.262032	1.617238
C	4.780744	1.590352	-0.879965
C	-2.672323	2.845912	-1.713979
C	1.022966	-0.533453	-0.165171
C	2.464803	-0.490415	-0.420480
C	0.405881	-2.375152	-1.816942
C	-4.591350	-0.448380	0.727746
H	4.944207	-0.288128	0.147700
H	-2.554584	0.726682	-2.008266
H	-0.993882	1.523918	-1.987717
H	-1.341928	1.853906	0.461499
H	5.912078	1.420604	1.645288
H	4.577298	0.592320	2.438994
H	4.350623	2.224969	1.792458
H	4.286903	2.558091	-0.774573
H	4.497663	1.160441	-1.840847
H	5.856911	1.766021	-0.905316
H	-3.683043	2.831293	-1.305300
H	-2.121852	3.655562	-1.231773
H	-2.739573	3.080556	-2.776646
H	0.683690	0.151322	0.600350
H	-0.215254	-2.172909	-2.691706
H	0.125773	-3.363348	-1.445399
H	1.443064	-2.403579	-2.124887
H	-4.737451	0.626125	0.609616
H	-5.427105	-0.972307	0.271079
H	-4.557113	-0.691849	1.790330

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	1.921983
P2	O3	1.642143
P2	O5	1.601268
P2	N7	1.637690
O3	C10	1.357213
O4	C15	1.331569
O4	C8	1.443045
O5	C17	1.428528
O6	C15	1.211661
N7	H21	1.010806
N7	C9	1.459822
C8	C11	1.513911
C8	C12	1.516078
C8	H18	1.092506
C9	H19	1.090126
C9	H20	1.093335
C9	C13	1.515186
C10	C16	1.486704
C10	C14	1.344026
C11	H23	1.090698
C11	H22	1.090175
C11	H24	1.091545
C12	H27	1.090705
C12	H25	1.091561
C12	H26	1.090070
C13	H28	1.090315
C13	H30	1.090340
C13	H29	1.091363
C14	C15	1.464899
C14	H31	1.081687
C16	H33	1.092262
C16	H34	1.082306
C16	H32	1.091752
C17	H37	1.090658
C17	H35	1.090808
C17	H36	1.086982

Solvation input


CPCM Dielectric	-0.02621739Eh
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	-1488.53250714	Eh
Nuclear Repulsion	1603.40739453	Eh
Electronic Energy	-3091.93990167	Eh
One Electron Energy	-5232.03220875	Eh
Two Electron Energy	2140.09230708	Eh
Potential Energy	-2972.28091085	Eh
Kinetic Energy	1483.74840371	Eh
Virial Ratio	2.00322434
Dispersion correction	-0.016499400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.55790	-10.48062	-0.92272
y	14.18217	-12.29857	1.88360
z	-9.70439	8.52783	-1.17655
μ [Debye]			6.11282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53250714	Eh
Final Single Point Energy	-1488.54900654
CPCM Dielectric	-0.02621739	Eh
Nuclear Repulsion	1603.40739453	Eh
Dispersion correction	-0.016499400	Eh

Report data

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