Propetamphos_CONF77_octanol

Title:	Propetamphos_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394717
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_CONF77_octanol
S	-2.583728	-1.676889	0.300089
P	-2.035348	0.033617	-0.391462
O	-0.909811	0.810255	0.501435
O	3.473677	-0.049354	-0.527545
O	-1.271608	0.026369	-1.800689
O	2.958103	-0.898179	1.478485
N	-3.238589	1.135812	-0.578144
C	4.857433	-0.449905	-0.421062
C	-4.345477	1.276192	0.363500
C	0.250606	0.232546	0.966468
C	5.629939	0.564310	0.399815
C	5.373532	-0.556196	-1.839949
C	-3.973676	1.963943	1.664467
C	1.305379	0.216974	0.143126
C	2.636736	-0.306072	0.472497
C	0.138152	-0.217800	2.374853
C	-1.810848	-0.703772	-2.904741
H	4.907935	-1.431015	0.057507
H	-4.749667	0.283186	0.560089
H	-5.128450	1.834984	-0.149373
H	-2.955155	2.006017	-1.015310
H	5.266361	0.629488	1.425235
H	5.576478	1.557555	-0.049673
H	6.680638	0.274857	0.443992
H	5.333491	0.405009	-2.355409
H	4.804561	-1.283975	-2.419877
H	6.412868	-0.884668	-1.827304
H	-4.862363	2.113288	2.279561
H	-3.267223	1.370153	2.246196
H	-3.526677	2.942692	1.483744
H	1.194193	0.642961	-0.845589
H	-0.296287	0.578982	2.981133
H	1.091201	-0.503527	2.802906
H	-0.541932	-1.071171	2.434474
H	-2.765695	-0.285415	-3.226001
H	-1.092788	-0.620100	-3.717288
H	-1.944253	-1.757018	-2.653902

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	1.924784
P2	O3	1.633176
P2	O5	1.602895
P2	N7	1.642399
O3	C10	1.377160
O4	C8	1.444493
O4	C15	1.329082
O5	C17	1.429271
O6	C15	1.210735
N7	H21	1.014251
N7	C9	1.460000
C8	H18	1.092774
C8	C12	1.513571
C8	C11	1.516323
C9	H20	1.090107
C9	C13	1.517812
C9	H19	1.089990
C10	C14	1.338163
C10	C16	1.482904
C11	H22	1.089919
C11	H24	1.090735
C11	H23	1.091528
C12	H27	1.090079
C12	H26	1.090737
C12	H25	1.091429
C13	H30	1.091063
C13	H29	1.090904
C13	H28	1.091059
C14	H31	1.082305
C14	C15	1.467847
C16	H32	1.091409
C16	H33	1.083131
C16	H34	1.092845
C17	H36	1.087586
C17	H35	1.090854
C17	H37	1.090891

Solvation input


CPCM Dielectric	-0.02436184Eh
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	-1488.53006082	Eh
Nuclear Repulsion	1592.50316968	Eh
Electronic Energy	-3081.03323050	Eh
One Electron Energy	-5210.78685129	Eh
Two Electron Energy	2129.75362079	Eh
Potential Energy	-2972.27423425	Eh
Kinetic Energy	1483.74417343	Eh
Virial Ratio	2.00322555
Dispersion correction	-0.016299991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95040	-11.35751	-0.40711
y	6.87992	-5.02223	1.85770
z	-0.91987	-0.56442	-1.48429
μ [Debye]			6.13194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53006082	Eh
Final Single Point Energy	-1488.54636081
CPCM Dielectric	-0.02436184	Eh
Nuclear Repulsion	1592.50316968	Eh
Dispersion correction	-0.016299991	Eh

Report data

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