Fenamiphos_CONF555_octanol

Title:	Fenamiphos_CONF555_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383599
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_CONF555_octanol
S	-4.694525	0.989305	-0.507575
P	2.007188	-0.080061	0.793774
O	0.730424	-1.072280	0.639795
O	2.058655	0.591840	-0.659276
O	1.907125	0.870445	1.926987
N	3.251264	-1.145333	0.913471
C	3.939478	-1.812197	-0.200417
C	2.982642	-2.616938	-1.064406
C	5.012642	-2.713201	0.387724
C	-0.524813	-0.552655	0.402983
C	-2.356726	-0.219477	-1.134267
C	-1.078352	-0.687190	-0.860995
C	2.125372	2.017960	-0.847783
C	-1.235447	0.061150	1.417781
C	-3.080142	0.407826	-0.105531
C	-2.511896	0.538766	1.157366
C	-2.940581	-0.380624	-2.504394
C	0.749854	2.630390	-0.925300
C	-5.274588	1.720188	1.030540
H	4.430376	-1.065252	-0.834294
H	3.856783	-0.931245	1.695706
H	3.548060	-3.141148	-1.835696
H	2.448307	-3.362413	-0.474182
H	2.251230	-1.995112	-1.579556
H	5.709509	-2.152905	1.014310
H	5.591391	-3.179179	-0.409840
H	4.571543	-3.505791	0.994508
H	-0.510604	-1.173062	-1.645724
H	2.714356	2.479568	-0.053924
H	2.667014	2.161785	-1.781991
H	-0.817374	0.156337	2.410983
H	-3.051317	1.014523	1.964251
H	-3.854416	-0.979274	-2.486464
H	-3.198850	0.583131	-2.949670
H	-2.237601	-0.873772	-3.174166
H	0.843888	3.698097	-1.129270
H	0.160078	2.189779	-1.728934
H	0.202173	2.518485	0.010782
H	-6.275486	2.096926	0.823701
H	-4.655435	2.558293	1.347175
H	-5.347541	0.987307	1.832805

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	1.799017
S1	C15	1.762382
P2	O3	1.624295
P2	O4	1.601704
P2	O5	1.482446
P2	N6	1.642211
O3	C10	1.379025
O4	C13	1.440071
N6	C7	1.469385
N6	H21	1.012116
C7	H20	1.095768
C7	C9	1.519671
C7	C8	1.519743
C8	H22	1.090588
C8	H24	1.089500
C8	H23	1.090693
C9	H25	1.091863
C9	H27	1.091308
C9	H26	1.090043
C10	C12	1.386415
C10	C14	1.382596
C11	C12	1.388407
C11	C17	1.498033
C11	C15	1.405396
C12	H28	1.083609
C13	H30	1.089406
C13	C18	1.507690
C13	H29	1.090961
C14	C16	1.387536
C14	H31	1.081802
C15	C16	1.391028
C16	H32	1.080918
C17	H33	1.092611
C17	H35	1.089023
C17	H34	1.092610
C18	H36	1.091075
C18	H37	1.089863
C18	H38	1.090287
C19	H39	1.089271
C19	H40	1.089049
C19	H41	1.089066

Solvation input


CPCM Dielectric	-0.02874225Eh
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	-1528.85239222	Eh
Nuclear Repulsion	1846.46826359	Eh
Electronic Energy	-3375.32065581	Eh
One Electron Energy	-5769.50333690	Eh
Two Electron Energy	2394.18268108	Eh
Potential Energy	-3052.55482867	Eh
Kinetic Energy	1523.70243645	Eh
Virial Ratio	2.00337990
Dispersion correction	-0.020258902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.49656	-6.91390	0.58266
y	-1.63783	1.74405	0.10622
z	-8.45511	7.43659	-1.01852
μ [Debye]			2.99475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85239222	Eh
Final Single Point Energy	-1528.87265112
CPCM Dielectric	-0.02874225	Eh
Nuclear Repulsion	1846.46826359	Eh
Dispersion correction	-0.020258902	Eh

Report data

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