Fenamiphos_CONF32_octanol

Title:	Fenamiphos_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383630
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_CONF32_octanol
S	-5.046025	0.620533	0.386927
P	1.974432	-0.187942	0.123437
O	0.660443	-0.419906	-0.800824
O	2.063734	1.403367	0.030207
O	1.877296	-0.782513	1.475833
N	3.233054	-0.741231	-0.766828
C	3.750159	-2.110079	-0.667986
C	5.180993	-2.123691	-1.179969
C	2.877585	-3.111627	-1.411245
C	-0.646756	-0.160109	-0.477223
C	-2.392294	0.770095	0.911233
C	-1.045893	0.535335	0.656663
C	3.079569	2.117695	0.760850
C	-1.597295	-0.629241	-1.367921
C	-3.354374	0.294341	0.007696
C	-2.941998	-0.401036	-1.124377
C	-2.793174	1.524535	2.142106
C	2.570459	2.586932	2.101383
C	-5.934451	-0.109770	-0.996683
H	3.761147	-2.370740	0.391889
H	3.364374	-0.311443	-1.675565
H	5.614978	-3.118308	-1.075089
H	5.224799	-1.854560	-2.238240
H	5.807142	-1.423265	-0.626258
H	3.290482	-4.118406	-1.330759
H	2.810904	-2.861282	-2.472319
H	1.865061	-3.139809	-1.006106
H	-0.326023	0.915545	1.369432
H	3.974698	1.500778	0.875321
H	3.351223	2.965192	0.131872
H	-1.292271	-1.172257	-2.253605
H	-3.659815	-0.779889	-1.838457
H	-3.435942	0.925892	2.791932
H	-1.920902	1.818063	2.724234
H	-3.346660	2.434004	1.896243
H	2.339540	1.752899	2.763645
H	3.339295	3.191776	2.584374
H	1.679375	3.206272	1.994455
H	-6.990947	0.073835	-0.804753
H	-5.783788	-1.186514	-1.061005
H	-5.675752	0.359593	-1.944913

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	1.799172
S1	C15	1.764058
P2	N6	1.637935
P2	O4	1.596537
P2	O5	1.480515
P2	O3	1.623155
O3	C10	1.371489
O4	C13	1.440842
N6	H21	1.013788
N6	C7	1.466599
C7	H20	1.091513
C7	C8	1.519736
C7	C9	1.522142
C8	H22	1.090232
C8	H23	1.092835
C8	H24	1.090530
C9	H27	1.090934
C9	H25	1.091131
C9	H26	1.092244
C10	C14	1.384540
C10	C12	1.388758
C11	C12	1.390221
C11	C17	1.498310
C11	C15	1.402968
C12	H28	1.082041
C13	C18	1.508776
C13	H29	1.093136
C13	H30	1.089798
C14	C16	1.385503
C14	H31	1.082748
C15	C16	1.391112
C16	H32	1.081065
C17	H35	1.092671
C17	H34	1.088986
C17	H33	1.092611
C18	H37	1.090975
C18	H36	1.089736
C18	H38	1.090434
C19	H41	1.089205
C19	H39	1.089372
C19	H40	1.089135

Solvation input


CPCM Dielectric	-0.03029658Eh
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	-1528.85490239	Eh
Nuclear Repulsion	1804.68579234	Eh
Electronic Energy	-3333.54069473	Eh
One Electron Energy	-5685.95160590	Eh
Two Electron Energy	2352.41091117	Eh
Potential Energy	-3052.55189607	Eh
Kinetic Energy	1523.69699368	Eh
Virial Ratio	2.00338513
Dispersion correction	-0.018290995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.02496	-11.16741	0.85755
y	-2.44753	2.83445	0.38692
z	-1.40406	-0.32118	-1.72524
μ [Debye]			4.99485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85490239	Eh
Final Single Point Energy	-1528.87319339
CPCM Dielectric	-0.03029658	Eh
Nuclear Repulsion	1804.68579234	Eh
Dispersion correction	-0.018290995	Eh

Report data

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