Fenamiphos_CONF535_octanol

Title:	Fenamiphos_CONF535_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383601
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_CONF535_octanol
S	-4.602513	-0.873626	-0.384463
P	2.128639	0.372276	0.774180
O	0.807303	1.309330	0.609577
O	3.249516	1.505271	0.768366
O	2.205826	-0.411925	2.026492
N	2.187549	-0.524491	-0.593981
C	2.456568	-1.963559	-0.635818
C	3.379548	-2.275088	-1.802839
C	1.160440	-2.756271	-0.707782
C	-0.437178	0.772895	0.366705
C	-2.277535	-0.662408	0.986323
C	-1.006144	-0.156776	1.225570
C	3.616510	2.283253	-0.382839
C	-1.132780	1.215083	-0.742939
C	-2.990137	-0.205762	-0.134490
C	-2.410228	0.730902	-0.984074
C	-2.865954	-1.675792	1.919343
C	2.971960	3.648147	-0.370974
C	-5.238091	0.074727	-1.775509
H	2.973772	-2.223665	0.288674
H	1.832488	-0.128141	-1.455039
H	3.612918	-3.340019	-1.833225
H	2.915089	-2.011950	-2.756366
H	4.318883	-1.727276	-1.720142
H	0.525759	-2.549223	0.154654
H	1.359180	-3.829067	-0.726049
H	0.596860	-2.505983	-1.609598
H	-0.465058	-0.492847	2.101236
H	4.701914	2.375852	-0.340493
H	3.377977	1.746128	-1.304314
H	-0.690631	1.939233	-1.415735
H	-2.936666	1.092752	-1.856139
H	-3.789311	-1.314282	2.377951
H	-3.109186	-2.607123	1.402379
H	-2.170913	-1.918507	2.721631
H	3.367377	4.232913	-1.202907
H	1.890195	3.597180	-0.487993
H	3.197267	4.187765	0.549433
H	-4.681126	-0.110316	-2.692840
H	-5.262322	1.142887	-1.563464
H	-6.262249	-0.264317	-1.926931

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	1.763033
S1	C19	1.799539
P2	O3	1.628218
P2	O4	1.593762
P2	O5	1.479599
P2	N6	1.636926
O3	C10	1.376765
O4	C13	1.437085
N6	H21	1.012217
N6	C7	1.464595
C7	C9	1.521026
C7	H20	1.090798
C7	C8	1.520158
C8	H24	1.090544
C8	H22	1.090625
C8	H23	1.092784
C9	H26	1.091202
C9	H27	1.092492
C9	H25	1.090635
C10	C12	1.387681
C10	C14	1.382282
C11	C15	1.404475
C11	C17	1.497902
C11	C12	1.389006
C12	H28	1.082824
C13	C18	1.509477
C13	H30	1.092940
C13	H29	1.090170
C14	H31	1.082840
C14	C16	1.387246
C15	C16	1.391196
C16	H32	1.081004
C17	H34	1.092607
C17	H35	1.088880
C17	H33	1.092520
C18	H38	1.090459
C18	H36	1.091063
C18	H37	1.089269
C19	H39	1.089012
C19	H40	1.089273
C19	H41	1.089394

Solvation input


CPCM Dielectric	-0.03463312Eh
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	-1528.85283648	Eh
Nuclear Repulsion	1840.35332087	Eh
Electronic Energy	-3369.20615735	Eh
One Electron Energy	-5756.54241977	Eh
Two Electron Energy	2387.33626242	Eh
Potential Energy	-3052.54866519	Eh
Kinetic Energy	1523.69582870	Eh
Virial Ratio	2.00338454
Dispersion correction	-0.019927438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.49097	-3.98492	-0.49394
y	-4.57513	5.14275	0.56762
z	-13.62124	10.22988	-3.39136
μ [Debye]			8.82977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85283648	Eh
Final Single Point Energy	-1528.87276392
CPCM Dielectric	-0.03463312	Eh
Nuclear Repulsion	1840.35332087	Eh
Dispersion correction	-0.019927438	Eh

Report data

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