Fenamiphos_CONF579_octanol

Title:	Fenamiphos_CONF579_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383597
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_CONF579_octanol
S	-4.779313	-0.841980	0.093594
P	2.120763	0.523182	0.246142
O	0.740541	1.287705	-0.143361
O	3.154762	1.578705	-0.359786
O	2.302932	0.243047	1.690409
N	2.157226	-0.789717	-0.717167
C	2.840732	-2.041755	-0.379101
C	3.601457	-2.547488	-1.593826
C	1.855930	-3.075326	0.145069
C	-0.523801	0.758722	-0.063821
C	-2.157949	-0.811271	0.774708
C	-0.856567	-0.324097	0.739459
C	3.563115	2.741896	0.387336
C	-1.498455	1.376892	-0.827714
C	-3.145846	-0.183088	0.001034
C	-2.802319	0.908450	-0.789380
C	-2.490553	-1.988751	1.638917
C	4.882334	2.500961	1.077531
C	-5.741012	0.272768	-0.939872
H	3.565182	-1.823712	0.407935
H	1.760990	-0.734920	-1.646074
H	4.141832	-3.463125	-1.354153
H	2.921981	-2.772343	-2.418520
H	4.325723	-1.811696	-1.942762
H	1.086271	-3.296532	-0.596375
H	1.362522	-2.722409	1.050733
H	2.365879	-4.008502	0.388532
H	-0.115601	-0.804067	1.365465
H	3.647402	3.547793	-0.341730
H	2.795461	3.036456	1.106869
H	-1.245651	2.223279	-1.453657
H	-3.542132	1.412319	-1.395349
H	-2.889241	-2.819720	1.052029
H	-1.609980	-2.352911	2.165480
H	-3.243662	-1.738333	2.389614
H	5.659480	2.222627	0.364878
H	5.201789	3.415999	1.577971
H	4.805090	1.717218	1.831228
H	-6.769515	-0.082603	-0.887495
H	-5.426060	0.246039	-1.981875
H	-5.716904	1.296786	-0.569701

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	C15	1.763780
S1	C19	1.798772
P2	O5	1.482420
P2	O4	1.597007
P2	N6	1.628802
P2	O3	1.625183
O3	C10	1.372848
O4	C13	1.441512
N6	C7	1.465970
N6	H21	1.011372
C7	H20	1.091694
C7	C9	1.520808
C7	C8	1.519877
C8	H24	1.089820
C8	H22	1.089880
C8	H23	1.091956
C9	H26	1.090059
C9	H27	1.090935
C9	H25	1.091351
C10	C14	1.384058
C10	C12	1.388700
C11	C12	1.390027
C11	C15	1.403255
C11	C17	1.497979
C12	H28	1.082259
C13	C18	1.508230
C13	H30	1.092605
C13	H29	1.090005
C14	C16	1.385990
C14	H31	1.082629
C15	C16	1.390762
C16	H32	1.080928
C17	H33	1.092657
C17	H34	1.088710
C17	H35	1.092441
C18	H37	1.090773
C18	H38	1.090082
C18	H36	1.090550
C19	H39	1.089427
C19	H40	1.088889
C19	H41	1.089138

Solvation input


CPCM Dielectric	-0.02914822Eh
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	-1528.85353631	Eh
Nuclear Repulsion	1814.85229465	Eh
Electronic Energy	-3343.70583095	Eh
One Electron Energy	-5706.02693395	Eh
Two Electron Energy	2362.32110299	Eh
Potential Energy	-3052.55468626	Eh
Kinetic Energy	1523.70114995	Eh
Virial Ratio	2.00338149
Dispersion correction	-0.018745850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96870	-9.23147	-0.26277
y	-8.45645	8.56798	0.11154
z	-2.39170	0.57523	-1.81648
μ [Debye]			4.67378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85353631	Eh
Final Single Point Energy	-1528.87228215
CPCM Dielectric	-0.02914822	Eh
Nuclear Repulsion	1814.85229465	Eh
Dispersion correction	-0.018745850	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License