Fenamiphos_CONF33_octanol

Title:	Fenamiphos_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383626
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_CONF33_octanol
S	-4.757975	-1.108137	-0.044667
P	1.957397	0.814902	0.624361
O	0.628519	1.337733	-0.143345
O	2.964264	1.697519	-0.252234
O	2.008406	1.059926	2.085118
N	2.089653	-0.767942	0.237061
C	2.094977	-1.334071	-1.111578
C	1.127828	-2.505563	-1.185916
C	3.499644	-1.741062	-1.530587
C	-0.601926	0.732875	-0.095000
C	-2.333014	-0.531370	1.018018
C	-1.064245	0.036672	1.013367
C	4.161568	2.249939	0.322945
C	-1.406541	0.873799	-1.211474
C	-3.152586	-0.380885	-0.111739
C	-2.677954	0.322353	-1.214041
C	-2.808102	-1.284979	2.222661
C	5.210039	1.209401	0.636727
C	-5.534971	-0.547416	-1.567872
H	1.742509	-0.558275	-1.795578
H	2.389843	-1.387715	0.977704
H	1.105715	-2.922242	-2.193723
H	1.427777	-3.304750	-0.504076
H	0.113497	-2.200860	-0.926071
H	4.179922	-0.888896	-1.515461
H	3.499087	-2.149797	-2.542137
H	3.901246	-2.506395	-0.862539
H	-0.452984	-0.062883	1.901836
H	4.533277	2.949223	-0.425028
H	3.909280	2.827159	1.214575
H	-1.049006	1.416985	-2.077160
H	-3.288117	0.451831	-2.097016
H	-3.713677	-0.843032	2.644967
H	-3.042828	-2.324672	1.981967
H	-2.050117	-1.293827	3.004515
H	6.111528	1.712803	0.989457
H	4.891689	0.523337	1.422914
H	5.478852	0.627994	-0.245488
H	-5.045007	-0.944184	-2.455664
H	-5.584138	0.539328	-1.624451
H	-6.553818	-0.932321	-1.543212

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	1.763709
S1	C19	1.799523
P2	O5	1.482042
P2	O4	1.600379
P2	N6	1.634897
P2	O3	1.621309
O3	C10	1.371928
O4	C13	1.438588
N6	C7	1.462654
N6	H21	1.011328
C7	H20	1.092680
C7	C8	1.520953
C7	C9	1.521282
C8	H22	1.090773
C8	H23	1.092509
C8	H24	1.090519
C9	H26	1.091008
C9	H25	1.090502
C9	H27	1.092386
C10	C14	1.383394
C10	C12	1.388134
C11	C15	1.403814
C11	C17	1.498266
C11	C12	1.390132
C12	H28	1.083018
C13	H29	1.089325
C13	C18	1.510122
C13	H30	1.091713
C14	C16	1.385854
C14	H31	1.082726
C15	C16	1.391003
C16	H32	1.081068
C17	H35	1.088997
C17	H33	1.092577
C17	H34	1.092699
C18	H37	1.090926
C18	H36	1.091107
C18	H38	1.090228
C19	H39	1.088882
C19	H41	1.089408
C19	H40	1.089326

Solvation input


CPCM Dielectric	-0.02998582Eh
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	-1528.85373767	Eh
Nuclear Repulsion	1838.44031559	Eh
Electronic Energy	-3367.29405326	Eh
One Electron Energy	-5753.02848850	Eh
Two Electron Energy	2385.73443524	Eh
Potential Energy	-3052.54929659	Eh
Kinetic Energy	1523.69555893	Eh
Virial Ratio	2.00338531
Dispersion correction	-0.020291543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.36359	-9.87113	0.49246
y	-11.10192	10.00218	-1.09975
z	-7.29134	5.46126	-1.83008
μ [Debye]			5.56947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85373767	Eh
Final Single Point Energy	-1528.87402921
CPCM Dielectric	-0.02998582	Eh
Nuclear Repulsion	1838.44031559	Eh
Dispersion correction	-0.020291543	Eh

Report data

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