Fenamiphos_CONF99_octanol

Title:	Fenamiphos_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383569
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF99_octanol
S	-5.006173	0.677129	0.007059
P	2.006212	-0.063460	0.384234
O	0.688504	-0.929604	-0.007899
O	1.749714	1.204524	-0.546828
O	2.151784	0.197358	1.835544
N	3.272804	-0.870479	-0.271786
C	4.005833	-1.925374	0.440279
C	5.387538	-2.062098	-0.178128
C	3.255871	-3.250371	0.437842
C	-0.610098	-0.486802	0.059194
C	-2.850973	-0.743402	-0.817622
C	-1.508730	-1.092855	-0.807379
C	2.558674	2.390418	-0.435389
C	-1.048174	0.486884	0.939608
C	-3.295238	0.255835	0.064519
C	-2.387356	0.853706	0.929723
C	-3.794970	-1.423671	-1.760299
C	1.681708	3.596088	-0.653109
C	-5.151902	1.995325	1.220636
H	4.124073	-1.589085	1.471712
H	3.243266	-1.000981	-1.277080
H	5.934875	-1.120010	-0.139863
H	5.970940	-2.811299	0.357873
H	5.325057	-2.378317	-1.222180
H	3.074011	-3.596473	-0.581876
H	2.293088	-3.167793	0.943672
H	3.831178	-4.020943	0.953370
H	-1.154684	-1.857339	-1.488874
H	3.035873	2.439115	0.545519
H	3.346724	2.336901	-1.188146
H	-0.382754	0.962967	1.646780
H	-2.702592	1.619588	1.624095
H	-4.263245	-0.714323	-2.446517
H	-3.277678	-2.170195	-2.361187
H	-4.601429	-1.931833	-1.226822
H	1.203940	3.574542	-1.633004
H	0.907263	3.668084	0.111038
H	2.290822	4.498904	-0.599009
H	-4.543809	2.860930	0.960977
H	-4.907007	1.658364	2.226928
H	-6.197415	2.300178	1.210780

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	C19	1.797678
S1	C15	1.762977
P2	O5	1.481728
P2	N6	1.638871
P2	O4	1.593879
P2	O3	1.624909
O3	C10	1.373660
O4	C13	1.439854
N6	H21	1.014159
N6	C7	1.468731
C7	C9	1.522520
C7	H20	1.091295
C7	C8	1.519944
C8	H22	1.090216
C8	H23	1.090393
C8	H24	1.092677
C9	H26	1.090704
C9	H27	1.091113
C9	H25	1.092101
C10	C14	1.383873
C10	C12	1.387728
C11	C15	1.404998
C11	C12	1.387025
C11	C17	1.497510
C12	H28	1.083614
C13	H29	1.091912
C13	H30	1.091114
C13	C18	1.506689
C14	C16	1.388548
C14	H31	1.081449
C15	C16	1.389344
C16	H32	1.080787
C17	H34	1.089016
C17	H33	1.092406
C17	H35	1.092338
C18	H36	1.090376
C18	H38	1.090423
C18	H37	1.090353
C19	H41	1.089096
C19	H40	1.089100
C19	H39	1.089253

Solvation input


CPCM Dielectric	-0.02993616Eh
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	-1528.85539863	Eh
Nuclear Repulsion	1801.08054406	Eh
Electronic Energy	-3329.93594269	Eh
One Electron Energy	-5678.63719533	Eh
Two Electron Energy	2348.70125264	Eh
Potential Energy	-3052.55969152	Eh
Kinetic Energy	1523.70429289	Eh
Virial Ratio	2.00338065
Dispersion correction	-0.017829123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96641	-10.28300	0.68341
y	-0.22744	0.64870	0.42126
z	-3.60770	2.28660	-1.32110
μ [Debye]			3.92938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85539863	Eh
Final Single Point Energy	-1528.87322775
CPCM Dielectric	-0.02993616	Eh
Nuclear Repulsion	1801.08054406	Eh
Dispersion correction	-0.017829123	Eh

Report data

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