Fenamiphos_CONF22_octanol

Title:	Fenamiphos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383645
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_CONF22_octanol
S	-4.988989	0.852127	-0.022136
P	1.924608	-0.368924	0.675469
O	0.626452	-1.028244	-0.043283
O	1.856305	1.087865	0.019805
O	1.915589	-0.408478	2.156122
N	3.186220	-1.162794	0.008822
C	3.458876	-1.303252	-1.422475
C	2.966121	-2.640189	-1.957581
C	4.947748	-1.119145	-1.671616
C	-0.660734	-0.553754	-0.011930
C	-2.453124	0.766772	0.928522
C	-1.131349	0.337258	0.943835
C	2.482496	2.217214	0.656037
C	-1.517439	-1.033929	-0.987195
C	-3.321542	0.277925	-0.059781
C	-2.840388	-0.621115	-1.005646
C	-2.931793	1.734594	1.967131
C	3.989520	2.189910	0.562731
C	-5.772047	-0.044329	-1.371367
H	2.924721	-0.501171	-1.936683
H	3.621101	-1.859580	0.600629
H	3.165157	-2.724034	-3.026996
H	3.473069	-3.470288	-1.460290
H	1.893343	-2.762225	-1.808685
H	5.529395	-1.883045	-1.150170
H	5.289903	-0.142031	-1.329082
H	5.174113	-1.200758	-2.735435
H	-0.487439	0.705394	1.732706
H	2.083270	3.087739	0.137210
H	2.159575	2.278990	1.697249
H	-1.158292	-1.731980	-1.733048
H	-3.485745	-1.017071	-1.777397
H	-3.744370	1.315357	2.565229
H	-2.128129	2.008727	2.648767
H	-3.309285	2.655907	1.517035
H	4.383362	3.122984	0.968207
H	4.426599	1.374070	1.138768
H	4.325804	2.108886	-0.471312
H	-5.739176	-1.122535	-1.220565
H	-5.343860	0.208989	-2.340147
H	-6.816282	0.266215	-1.371088

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	1.763946
S1	C19	1.799232
P2	O5	1.481209
P2	N6	1.632885
P2	O3	1.623735
P2	O4	1.598998
O3	C10	1.372214
O4	C13	1.439561
N6	H21	1.012358
N6	C7	1.463790
C7	C9	1.520759
C7	H20	1.092275
C7	C8	1.522021
C8	H24	1.089915
C8	H23	1.092410
C8	H22	1.091006
C9	H27	1.090694
C9	H25	1.092594
C9	H26	1.090482
C10	C14	1.384071
C10	C12	1.388837
C11	C15	1.403518
C11	C12	1.389894
C11	C17	1.498170
C12	H28	1.082803
C13	H30	1.091887
C13	H29	1.089209
C13	C18	1.510157
C14	C16	1.385983
C14	H31	1.082847
C15	C16	1.390842
C16	H32	1.081141
C17	H35	1.092659
C17	H34	1.088877
C17	H33	1.092594
C18	H38	1.090365
C18	H36	1.090940
C18	H37	1.090161
C19	H39	1.089197
C19	H40	1.089059
C19	H41	1.089433

Solvation input


CPCM Dielectric	-0.02947820Eh
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	-1528.85478847	Eh
Nuclear Repulsion	1817.63690613	Eh
Electronic Energy	-3346.49169460	Eh
One Electron Energy	-5711.60642481	Eh
Two Electron Energy	2365.11473021	Eh
Potential Energy	-3052.54812880	Eh
Kinetic Energy	1523.69334033	Eh
Virial Ratio	2.00338746
Dispersion correction	-0.019214192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89702	-13.22457	0.67245
y	1.14700	-1.06561	0.08139
z	-9.59801	7.60920	-1.98881
μ [Debye]			5.34030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85478847	Eh
Final Single Point Energy	-1528.87400266
CPCM Dielectric	-0.0294782	Eh
Nuclear Repulsion	1817.63690613	Eh
Dispersion correction	-0.019214192	Eh

Report data

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