Fenamiphos_CONF97_octanol

Title:	Fenamiphos_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383571
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_CONF97_octanol
S	-5.022257	0.637913	0.020161
P	2.010254	-0.043161	0.388137
O	0.691787	-0.895093	-0.030268
O	1.780966	1.235680	-0.535495
O	2.136055	0.203319	1.843396
N	3.277543	-0.854170	-0.260965
C	3.983347	-1.933681	0.440509
C	5.373431	-2.075579	-0.157392
C	3.216350	-3.248195	0.395084
C	-0.609480	-0.463629	0.044115
C	-2.858916	-0.776563	-0.792093
C	-1.512540	-1.108987	-0.789429
C	2.617216	2.401583	-0.410541
C	-1.047688	0.533666	0.897868
C	-3.304015	0.244552	0.064319
C	-2.391854	0.882895	0.895380
C	-3.807337	-1.497995	-1.699183
C	1.776281	3.627657	-0.654206
C	-5.170370	1.991921	1.194280
H	4.087660	-1.622122	1.481317
H	3.263965	-0.963373	-1.269159
H	5.938450	-2.843396	0.371836
H	5.323927	-2.368844	-1.208899
H	5.931832	-1.141511	-0.090827
H	2.247141	-3.165548	0.888549
H	3.773896	-4.038710	0.899858
H	3.045352	-3.566948	-0.635513
H	-1.157774	-1.891081	-1.450409
H	3.071561	2.443022	0.581677
H	3.422244	2.325106	-1.143516
H	-0.379138	1.042000	1.579353
H	-2.707387	1.667146	1.568958
H	-4.599668	-1.999044	-1.138137
H	-4.294569	-0.816236	-2.400295
H	-3.289227	-2.256423	-2.284273
H	0.984269	3.720980	0.089476
H	2.405915	4.515369	-0.586647
H	1.323433	3.614954	-1.646063
H	-4.580990	2.858473	0.897409
H	-4.904322	1.691019	2.206630
H	-6.221066	2.279170	1.191743

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	1.798285
S1	C15	1.763247
P2	O5	1.481336
P2	N6	1.638625
P2	O4	1.594084
P2	O3	1.624563
O3	C10	1.372949
O4	C13	1.440228
N6	H21	1.014182
N6	C7	1.468186
C7	C9	1.522595
C7	H20	1.091436
C7	C8	1.519853
C8	H24	1.090287
C8	H22	1.090354
C8	H23	1.092759
C9	H25	1.090736
C9	H26	1.091132
C9	H27	1.092233
C10	C14	1.384022
C10	C12	1.388092
C11	C15	1.405073
C11	C12	1.386810
C11	C17	1.497591
C12	H28	1.083709
C13	H29	1.092082
C13	H30	1.091408
C13	C18	1.506586
C14	C16	1.388794
C14	H31	1.081566
C15	C16	1.389310
C16	H32	1.080888
C17	H35	1.089028
C17	H34	1.092588
C17	H33	1.092525
C18	H38	1.090419
C18	H37	1.090429
C18	H36	1.090438
C19	H41	1.089257
C19	H40	1.089117
C19	H39	1.089226

Solvation input


CPCM Dielectric	-0.03003835Eh
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	-1528.85543514	Eh
Nuclear Repulsion	1799.62318587	Eh
Electronic Energy	-3328.47862102	Eh
One Electron Energy	-5675.71086133	Eh
Two Electron Energy	2347.23224031	Eh
Potential Energy	-3052.55699493	Eh
Kinetic Energy	1523.70155979	Eh
Virial Ratio	2.00338247
Dispersion correction	-0.017798512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.06547	-10.34414	0.72133
y	-0.34650	0.77185	0.42534
z	-3.63164	2.30376	-1.32788
μ [Debye]			3.99029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85543514	Eh
Final Single Point Energy	-1528.87323366
CPCM Dielectric	-0.03003835	Eh
Nuclear Repulsion	1799.62318587	Eh
Dispersion correction	-0.017798512	Eh

Report data

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