Fenamiphos_CONF30_octanol

Title:	Fenamiphos_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383635
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_CONF30_octanol
S	-5.057352	0.317264	0.285132
P	1.990656	0.127569	0.035070
O	0.712575	-0.528173	-0.723888
O	2.117628	1.467682	-0.824349
O	1.811038	0.278362	1.496454
N	3.278537	-0.791972	-0.385815
C	3.782908	-1.883443	0.454424
C	5.239875	-2.134465	0.103761
C	2.943257	-3.146657	0.326626
C	-0.602631	-0.246811	-0.445625
C	-2.877841	-1.067276	-0.538258
C	-1.519119	-1.242410	-0.755936
C	3.091257	2.468212	-0.467271
C	-1.041052	0.951085	0.092221
C	-3.322759	0.143706	0.018155
C	-2.397956	1.134622	0.322139
C	-3.842271	-2.157782	-0.889879
C	2.510238	3.504083	0.464187
C	-5.199891	1.931857	1.066661
H	3.736809	-1.535510	1.487790
H	3.459816	-0.904372	-1.376547
H	5.661210	-2.902500	0.753054
H	5.346728	-2.478983	-0.927699
H	5.836726	-1.229615	0.223152
H	1.912180	-2.974409	0.639450
H	3.346424	-3.943584	0.953573
H	2.928172	-3.506829	-0.704306
H	-1.164741	-2.175427	-1.178444
H	3.977485	2.000795	-0.029572
H	3.398570	2.924565	-1.407933
H	-0.364148	1.760226	0.329087
H	-2.712533	2.078726	0.744410
H	-4.404276	-2.497506	-0.016661
H	-4.573862	-1.825366	-1.630269
H	-3.324595	-3.021503	-1.304576
H	3.250882	4.286863	0.634003
H	1.624963	3.974500	0.035215
H	2.246902	3.080397	1.432825
H	-4.875378	2.738731	0.410993
H	-4.657704	1.979332	2.010230
H	-6.259717	2.071420	1.276416

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	1.799449
S1	C15	1.763579
P2	O5	1.480083
P2	N6	1.637479
P2	O4	1.597068
P2	O3	1.624656
O3	C10	1.373449
O4	C13	1.441013
N6	H21	1.013433
N6	C7	1.466868
C7	H20	1.091342
C7	C8	1.519450
C7	C9	1.522188
C8	H24	1.090522
C8	H23	1.092712
C8	H22	1.090405
C9	H27	1.092141
C9	H25	1.091168
C9	H26	1.091191
C10	C12	1.388330
C10	C14	1.384358
C11	C15	1.405000
C11	C12	1.387149
C11	C17	1.497653
C12	H28	1.083798
C13	H29	1.093371
C13	H30	1.089745
C13	C18	1.509379
C14	H31	1.081209
C14	C16	1.388430
C15	C16	1.389094
C16	H32	1.081020
C17	H35	1.089025
C17	H34	1.092659
C17	H33	1.092599
C18	H36	1.090933
C18	H38	1.089548
C18	H37	1.090422
C19	H39	1.089153
C19	H40	1.089286
C19	H41	1.089360

Solvation input


CPCM Dielectric	-0.03061472Eh
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	-1528.85492748	Eh
Nuclear Repulsion	1802.29052531	Eh
Electronic Energy	-3331.14545279	Eh
One Electron Energy	-5681.21457667	Eh
Two Electron Energy	2350.06912388	Eh
Potential Energy	-3052.55806060	Eh
Kinetic Energy	1523.70313312	Eh
Virial Ratio	2.00338110
Dispersion correction	-0.018198130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25871	-11.10174	1.15696
y	-2.04292	2.42236	0.37944
z	1.94593	-2.95328	-1.00735
μ [Debye]			4.01676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85492748	Eh
Final Single Point Energy	-1528.87312561
CPCM Dielectric	-0.03061472	Eh
Nuclear Repulsion	1802.29052531	Eh
Dispersion correction	-0.018198130	Eh

Report data

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