Fenamiphos_CONF744_octanol

Title:	Fenamiphos_CONF744_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383580
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_CONF744_octanol
S	-4.824223	-0.024268	0.361599
P	2.117796	0.510136	0.074280
O	0.875151	0.904932	-0.913601
O	3.238780	1.426660	-0.589413
O	1.799448	0.710443	1.507575
N	2.630335	-0.996850	-0.291292
C	2.510090	-2.156715	0.595473
C	3.707870	-3.067480	0.378527
C	1.196036	-2.895385	0.390689
C	-0.431007	0.658956	-0.573847
C	-2.430206	-0.662044	-0.902322
C	-1.087750	-0.405901	-1.169941
C	3.120527	2.861157	-0.672343
C	-1.093839	1.497496	0.307280
C	-3.100283	0.178878	-0.002460
C	-2.427726	1.248208	0.582794
C	-3.101656	-1.824799	-1.564872
C	3.539150	3.542342	0.607966
C	-4.780068	-1.416899	1.517462
H	2.545551	-1.782951	1.619534
H	2.776932	-1.219024	-1.268411
H	4.644120	-2.541166	0.566741
H	3.662724	-3.924854	1.050784
H	3.733765	-3.451061	-0.644384
H	1.129751	-3.760481	1.052697
H	1.103467	-3.255304	-0.636622
H	0.342212	-2.250315	0.603145
H	-0.550619	-1.037980	-1.867188
H	3.773795	3.152980	-1.494064
H	2.103297	3.145924	-0.949687
H	-0.588438	2.340266	0.759880
H	-2.956326	1.897388	1.268858
H	-3.187883	-2.673556	-0.882942
H	-4.110409	-1.575312	-1.892737
H	-2.533251	-2.163345	-2.430253
H	2.868194	3.311101	1.434658
H	4.554447	3.267096	0.894619
H	3.517487	4.622664	0.456762
H	-5.805370	-1.597886	1.839865
H	-4.178177	-1.181926	2.393625
H	-4.404806	-2.324332	1.047512

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	1.773634
S1	C19	1.810356
P2	O4	1.592831
P2	O5	1.481824
P2	N6	1.633201
P2	O3	1.635830
O3	C10	1.371855
O4	C13	1.441750
N6	H21	1.012726
N6	C7	1.464957
C7	H20	1.090714
C7	C9	1.521285
C7	C8	1.520275
C8	H22	1.090410
C8	H24	1.092773
C8	H23	1.090439
C9	H26	1.092464
C9	H25	1.091348
C9	H27	1.090994
C10	C14	1.385237
C10	C12	1.385843
C11	C15	1.402107
C11	C12	1.392630
C11	C17	1.497270
C12	H28	1.083599
C13	H30	1.092140
C13	H29	1.089562
C13	C18	1.509453
C14	C16	1.384669
C14	H31	1.081914
C15	C16	1.392236
C16	H32	1.082375
C17	H35	1.089303
C17	H34	1.089643
C17	H33	1.092178
C18	H38	1.091067
C18	H37	1.090302
C18	H36	1.089529
C19	H41	1.088627
C19	H39	1.089929
C19	H40	1.088644

Solvation input


CPCM Dielectric	-0.02928058Eh
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	-1528.85097873	Eh
Nuclear Repulsion	1829.36457610	Eh
Electronic Energy	-3358.21555482	Eh
One Electron Energy	-5734.93737913	Eh
Two Electron Energy	2376.72182431	Eh
Potential Energy	-3052.56034081	Eh
Kinetic Energy	1523.70936208	Eh
Virial Ratio	2.00337441
Dispersion correction	-0.019800198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37899	-5.82083	0.55817
y	-13.08889	11.91240	-1.17650
z	2.22288	-3.34667	-1.12379
μ [Debye]			4.37205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85097873	Eh
Final Single Point Energy	-1528.87077893
CPCM Dielectric	-0.02928058	Eh
Nuclear Repulsion	1829.3645761	Eh
Dispersion correction	-0.019800198	Eh

Report data

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