Fenamiphos_CONF130_octanol

Title:	Fenamiphos_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383659
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_CONF130_octanol
S	-4.578743	-1.330585	0.068882
P	1.936595	1.092676	0.239417
O	0.523345	1.633019	-0.362445
O	2.843457	2.012540	-0.699067
O	2.097595	1.288368	1.699417
N	2.121777	-0.461331	-0.236192
C	2.155700	-1.634373	0.638345
C	3.476998	-2.371243	0.475949
C	0.968115	-2.545094	0.364605
C	-0.640709	0.919068	-0.195797
C	-2.547918	-0.124584	-1.252389
C	-1.340946	0.555100	-1.336241
C	4.132251	2.475527	-0.257439
C	-1.134168	0.598431	1.056231
C	-3.046101	-0.460405	0.018285
C	-2.333161	-0.094826	1.154738
C	-3.294526	-0.488451	-2.498699
C	5.142541	1.367231	-0.080605
C	-4.909320	-1.503711	1.828566
H	2.085619	-1.270828	1.664098
H	2.115525	-0.660003	-1.228871
H	4.321532	-1.722152	0.710413
H	3.523400	-3.235381	1.140375
H	3.603070	-2.733378	-0.547134
H	0.993242	-3.418075	1.018572
H	0.977579	-2.905025	-0.666982
H	0.022931	-2.027772	0.533701
H	-0.943956	0.816881	-2.310095
H	4.457970	3.166956	-1.033344
H	4.018118	3.046803	0.665862
H	-0.608738	0.886667	1.957223
H	-2.698864	-0.337473	2.142706
H	-3.419566	-1.569322	-2.596359
H	-4.294708	-0.048914	-2.510642
H	-2.770450	-0.136434	-3.386025
H	5.239296	0.760754	-0.981261
H	6.116766	1.811685	0.127655
H	4.897599	0.714175	0.757366
H	-5.866940	-2.017577	1.904261
H	-5.002859	-0.538391	2.324154
H	-4.158061	-2.109890	2.332449

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	1.798817
S1	C15	1.763169
P2	O5	1.481829
P2	O4	1.596653
P2	N6	1.635675
P2	O3	1.628338
O3	C10	1.375689
O4	C13	1.438882
N6	C7	1.463555
N6	H21	1.012384
C7	C9	1.521415
C7	H20	1.090525
C7	C8	1.521571
C8	H24	1.092582
C8	H23	1.091031
C8	H22	1.090656
C9	H26	1.092617
C9	H25	1.091055
C9	H27	1.090682
C10	C14	1.383432
C10	C12	1.386873
C11	C12	1.387726
C11	C17	1.497702
C11	C15	1.405551
C12	H28	1.083754
C13	C18	1.510058
C13	H29	1.089126
C13	H30	1.091727
C14	C16	1.388486
C14	H31	1.082101
C15	C16	1.390488
C16	H32	1.081063
C17	H35	1.088999
C17	H33	1.092453
C17	H34	1.092566
C18	H38	1.090263
C18	H37	1.090883
C18	H36	1.090118
C19	H41	1.088917
C19	H40	1.089128
C19	H39	1.089415

Solvation input


CPCM Dielectric	-0.02964428Eh
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	-1528.85316516	Eh
Nuclear Repulsion	1838.80969214	Eh
Electronic Energy	-3367.66285729	Eh
One Electron Energy	-5753.83693701	Eh
Two Electron Energy	2386.17407972	Eh
Potential Energy	-3052.55603309	Eh
Kinetic Energy	1523.70286793	Eh
Virial Ratio	2.00338012
Dispersion correction	-0.020266198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15745	-9.78991	0.36754
y	-14.22912	12.78218	-1.44695
z	0.54254	-1.26818	-0.72564
μ [Debye]			4.21915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85316516	Eh
Final Single Point Energy	-1528.87343135
CPCM Dielectric	-0.02964428	Eh
Nuclear Repulsion	1838.80969214	Eh
Dispersion correction	-0.020266198	Eh

Report data

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