Fenamiphos_CONF53_octanol

Title:	Fenamiphos_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383604
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_CONF53_octanol
S	-4.567370	-0.465260	-0.727592
P	2.373549	0.426010	0.379142
O	0.937506	0.817195	1.027138
O	2.521659	1.262736	-0.972194
O	3.391633	0.714428	1.416038
N	2.172429	-1.087673	-0.224993
C	1.951632	-2.241387	0.653680
C	3.264068	-2.882008	1.081475
C	1.038383	-3.231950	-0.049248
C	-0.317387	0.495129	0.577659
C	-1.953504	0.101050	-1.155634
C	-0.654123	0.404785	-0.766323
C	3.146863	2.560703	-0.988135
C	-1.284510	0.293019	1.546848
C	-2.934727	-0.097486	-0.171513
C	-2.587035	0.004488	1.171209
C	-2.288504	-0.009074	-2.611854
C	2.321413	3.620284	-0.297991
C	-5.505789	-0.622924	0.799309
H	1.435717	-1.879195	1.547135
H	2.693046	-1.300800	-1.067708
H	3.084611	-3.725340	1.749862
H	3.816452	-3.255521	0.215998
H	3.900245	-2.168764	1.606432
H	0.083699	-2.772818	-0.308007
H	0.836940	-4.092002	0.590327
H	1.497112	-3.603009	-0.968888
H	0.084003	0.574909	-1.538685
H	4.144334	2.494227	-0.549716
H	3.265740	2.797150	-2.044619
H	-1.026830	0.364773	2.596009
H	-3.321775	-0.142727	1.950431
H	-3.056095	0.710124	-2.907551
H	-1.411553	0.172631	-3.231457
H	-2.668447	-1.002350	-2.863011
H	2.792396	4.591563	-0.455601
H	1.310712	3.671036	-0.704248
H	2.258627	3.461152	0.778837
H	-6.528364	-0.850092	0.500137
H	-5.518032	0.303074	1.372638
H	-5.145309	-1.440987	1.421458

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	1.763521
S1	C19	1.799143
P2	O3	1.623313
P2	O5	1.481497
P2	O4	1.596294
P2	N6	1.642152
O3	C10	1.371318
O4	C13	1.440782
N6	C7	1.466927
N6	H21	1.013229
C7	C8	1.521806
C7	H20	1.093441
C7	C9	1.519653
C8	H24	1.090421
C8	H22	1.090942
C8	H23	1.092561
C9	H27	1.092637
C9	H25	1.090495
C9	H26	1.090562
C10	C12	1.388467
C10	C14	1.384017
C11	C12	1.390039
C11	C17	1.498309
C11	C15	1.403820
C12	H28	1.081811
C13	H29	1.091595
C13	H30	1.089127
C13	C18	1.510092
C14	C16	1.385975
C14	H31	1.082722
C15	C16	1.390752
C16	H32	1.081065
C17	H35	1.092719
C17	H34	1.089021
C17	H33	1.092647
C18	H36	1.090894
C18	H38	1.090332
C18	H37	1.090476
C19	H39	1.089389
C19	H41	1.089148
C19	H40	1.089187

Solvation input


CPCM Dielectric	-0.03071871Eh
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	-1528.85273762	Eh
Nuclear Repulsion	1848.82437726	Eh
Electronic Energy	-3377.67711488	Eh
One Electron Energy	-5773.69962651	Eh
Two Electron Energy	2396.02251163	Eh
Potential Energy	-3052.54367389	Eh
Kinetic Energy	1523.69093627	Eh
Virial Ratio	2.00338770
Dispersion correction	-0.020030937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49779	-1.50713	-1.00934
y	-7.07224	6.36433	-0.70792
z	-2.72148	1.67274	-1.04874
μ [Debye]			4.11409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85273762	Eh
Final Single Point Energy	-1528.87276856
CPCM Dielectric	-0.03071871	Eh
Nuclear Repulsion	1848.82437726	Eh
Dispersion correction	-0.020030937	Eh

Report data

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