Fenamiphos_CONF190_octanol

Title:	Fenamiphos_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383651
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_CONF190_octanol
S	-4.913788	-0.804619	0.081910
P	1.951452	0.837860	0.449536
O	0.725905	0.846416	-0.615716
O	3.023971	1.318606	-0.629026
O	1.762627	1.693876	1.643909
N	2.289167	-0.710483	0.846173
C	2.507797	-1.816118	-0.084712
C	1.351596	-2.803574	-0.032560
C	3.837541	-2.490684	0.215273
C	-0.556245	0.437608	-0.351919
C	-2.700264	-0.125267	-1.327783
C	-1.373305	0.255068	-1.460888
C	4.346633	1.688266	-0.195482
C	-1.062561	0.222307	0.919113
C	-3.216917	-0.337117	-0.038033
C	-2.388424	-0.167597	1.063229
C	-3.558944	-0.299929	-2.542442
C	4.468585	3.186490	-0.068909
C	-5.199723	-0.891356	1.856412
H	2.557550	-1.393522	-1.090855
H	2.162705	-0.966422	1.816283
H	1.251165	-3.235089	0.966043
H	0.405664	-2.325624	-0.289590
H	1.512195	-3.624285	-0.733067
H	3.841935	-2.918200	1.220640
H	4.663118	-1.781089	0.146231
H	4.029898	-3.299988	-0.490262
H	-0.966474	0.422465	-2.451384
H	4.601957	1.194751	0.746163
H	5.027039	1.303788	-0.955019
H	-0.468047	0.365968	1.810772
H	-2.758260	-0.327375	2.066437
H	-4.414360	0.379764	-2.530587
H	-2.995982	-0.104686	-3.453912
H	-3.959334	-1.314171	-2.613101
H	3.815890	3.578917	0.710874
H	5.495363	3.445822	0.192072
H	4.227560	3.685809	-1.007938
H	-6.250568	-1.151499	1.978689
H	-5.028257	0.066433	2.345951
H	-4.601647	-1.665865	2.334455

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	1.764176
S1	C19	1.799483
P2	O5	1.481535
P2	O4	1.595215
P2	N6	1.633627
P2	O3	1.623823
O3	C10	1.371358
O4	C13	1.440154
N6	H21	1.011242
N6	C7	1.461771
C7	H20	1.092422
C7	C8	1.521378
C7	C9	1.520937
C8	H22	1.092474
C8	H24	1.090903
C8	H23	1.090545
C9	H26	1.090811
C9	H25	1.092498
C9	H27	1.090758
C10	C14	1.385003
C10	C12	1.389504
C11	C12	1.386792
C11	C17	1.497743
C11	C15	1.405441
C12	H28	1.083797
C13	C18	1.508499
C13	H30	1.089804
C13	H29	1.093363
C14	H31	1.081268
C14	C16	1.389499
C15	C16	1.388494
C16	H32	1.081080
C17	H35	1.092699
C17	H33	1.092639
C17	H34	1.088955
C18	H36	1.089987
C18	H37	1.090705
C18	H38	1.090499
C19	H41	1.089075
C19	H39	1.089450
C19	H40	1.089224

Solvation input


CPCM Dielectric	-0.03066109Eh
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	-1528.85533826	Eh
Nuclear Repulsion	1819.18255718	Eh
Electronic Energy	-3348.03789545	Eh
One Electron Energy	-5714.45917054	Eh
Two Electron Energy	2366.42127509	Eh
Potential Energy	-3052.55265511	Eh
Kinetic Energy	1523.69731684	Eh
Virial Ratio	2.00338520
Dispersion correction	-0.019344538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.35710	-9.54784	0.80926
y	-10.02967	8.15174	-1.87792
z	-0.42969	0.45142	0.02173
μ [Debye]			5.19795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85533826	Eh
Final Single Point Energy	-1528.8746828
CPCM Dielectric	-0.03066109	Eh
Nuclear Repulsion	1819.18255718	Eh
Dispersion correction	-0.019344538	Eh

Report data

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