Fenamiphos_CONF348_octanol

Title:	Fenamiphos_CONF348_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383624
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_CONF348_octanol
S	-4.469574	-1.018350	-0.726661
P	2.082957	0.844438	0.895410
O	0.593088	1.466677	1.059550
O	2.384098	1.308890	-0.604550
O	2.950106	1.401993	1.957064
N	2.029937	-0.789571	0.872807
C	1.644086	-1.688083	-0.217439
C	0.533579	-2.624933	0.232370
C	2.853802	-2.464139	-0.720607
C	-0.564255	0.850780	0.646067
C	-2.101599	0.236123	-1.112602
C	-0.909923	0.815965	-0.696843
C	3.727962	1.248090	-1.123015
C	-1.409080	0.310329	1.597306
C	-2.963806	-0.309017	-0.145877
C	-2.608014	-0.262756	1.198438
C	-2.453151	0.208691	-2.568557
C	4.382599	2.606335	-1.066812
C	-5.330813	-1.475234	0.786020
H	1.263756	-1.073023	-1.034848
H	2.304055	-1.246225	1.733553
H	0.232924	-3.282201	-0.584721
H	0.865790	-3.257305	1.059786
H	-0.347569	-2.073835	0.562068
H	3.631877	-1.794709	-1.089988
H	2.572591	-3.131545	-1.536937
H	3.285015	-3.076369	0.075326
H	-0.252067	1.254999	-1.437228
H	4.322565	0.507950	-0.580880
H	3.637904	0.899862	-2.151944
H	-1.143039	0.337604	2.646490
H	-3.254400	-0.676587	1.959805
H	-2.579217	-0.812814	-2.935437
H	-3.388662	0.737098	-2.767845
H	-1.674845	0.678744	-3.168227
H	3.801352	3.351823	-1.610936
H	4.511082	2.947331	-0.039384
H	5.370382	2.551699	-1.527086
H	-4.806345	-2.249089	1.344988
H	-6.293592	-1.877568	0.472501
H	-5.515443	-0.613229	1.425573

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	1.762896
S1	C19	1.799633
P2	O5	1.479839
P2	O3	1.622909
P2	O4	1.598838
P2	N6	1.635025
O3	C10	1.374678
O4	C13	1.441691
N6	C7	1.464528
N6	H21	1.012204
C7	C8	1.520935
C7	C9	1.522778
C7	H20	1.091379
C8	H23	1.093104
C8	H24	1.090336
C8	H22	1.090886
C9	H25	1.090862
C9	H26	1.091286
C9	H27	1.092831
C10	C12	1.387121
C10	C14	1.382271
C11	C12	1.388943
C11	C17	1.498047
C11	C15	1.405395
C12	H28	1.083372
C13	C18	1.508820
C13	H30	1.089985
C13	H29	1.093284
C14	C16	1.387431
C14	H31	1.082732
C15	C16	1.391370
C16	H32	1.081088
C17	H35	1.089180
C17	H34	1.092754
C17	H33	1.092688
C18	H37	1.090135
C18	H36	1.090721
C18	H38	1.091124
C19	H39	1.089203
C19	H41	1.089114
C19	H40	1.089546

Solvation input


CPCM Dielectric	-0.03347838Eh
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	-1528.85291629	Eh
Nuclear Repulsion	1859.73198857	Eh
Electronic Energy	-3388.58490486	Eh
One Electron Energy	-5795.11370243	Eh
Two Electron Energy	2406.52879757	Eh
Potential Energy	-3052.53735883	Eh
Kinetic Energy	1523.68444254	Eh
Virial Ratio	2.00339209
Dispersion correction	-0.021346676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24670	-5.93806	-0.69136
y	-12.26535	10.04299	-2.22237
z	-9.85524	8.56101	-1.29423
μ [Debye]			6.76898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85291629	Eh
Final Single Point Energy	-1528.87426296
CPCM Dielectric	-0.03347838	Eh
Nuclear Repulsion	1859.73198857	Eh
Dispersion correction	-0.021346676	Eh

Report data

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