Fenamiphos_CONF711_octanol

Title:	Fenamiphos_CONF711_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383582
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_CONF711_octanol
S	-4.469616	-0.198480	-1.363882
P	2.141446	0.133730	0.786930
O	0.716386	-0.208243	1.490874
O	1.814156	1.608361	0.271116
O	3.217910	-0.032185	1.787134
N	2.366587	-0.749171	-0.577204
C	3.136398	-1.996044	-0.623847
C	3.679225	-2.176968	-2.031751
C	2.323760	-3.202448	-0.175931
C	-0.482796	-0.192034	0.818072
C	-2.502926	0.989818	0.209428
C	-1.265139	0.952532	0.845858
C	2.827932	2.406310	-0.369808
C	-0.917038	-1.330314	0.159859
C	-2.943081	-0.161839	-0.460176
C	-2.148490	-1.303689	-0.474351
C	-3.321697	2.242522	0.265088
C	3.518696	3.307632	0.623463
C	-5.685885	-0.322536	-0.027387
H	3.980453	-1.873040	0.056657
H	1.692356	-0.635784	-1.325350
H	4.293895	-3.075454	-2.092242
H	2.867850	-2.282366	-2.756212
H	4.293679	-1.327497	-2.331807
H	1.472022	-3.371540	-0.838026
H	1.947615	-3.073940	0.840254
H	2.937056	-4.104887	-0.187414
H	-0.909660	1.829339	1.373544
H	3.546927	1.767298	-0.888741
H	2.307666	2.991023	-1.128293
H	-0.317068	-2.229956	0.154862
H	-2.498116	-2.189645	-0.988392
H	-4.127328	2.157941	0.997584
H	-2.711608	3.096486	0.556114
H	-3.786325	2.462694	-0.695875
H	4.233943	3.941797	0.097987
H	2.807609	3.959124	1.132445
H	4.066813	2.737457	1.373484
H	-5.502703	-1.199190	0.591279
H	-6.663975	-0.427902	-0.496726
H	-5.701389	0.569676	0.595817

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	1.811331
S1	C15	1.774355
P2	O5	1.478753
P2	O4	1.596158
P2	N6	1.640446
P2	O3	1.625816
O3	C10	1.375123
O4	C13	1.440572
N6	H21	1.013492
N6	C7	1.466109
C7	C8	1.519733
C7	H20	1.091167
C7	C9	1.521979
C8	H24	1.090499
C8	H22	1.090301
C8	H23	1.092832
C9	H27	1.091174
C9	H26	1.091161
C9	H25	1.091980
C10	C12	1.386674
C10	C14	1.384735
C11	C15	1.403004
C11	C17	1.497582
C11	C12	1.392318
C12	H28	1.083332
C13	H29	1.092969
C13	H30	1.089892
C13	C18	1.508683
C14	H31	1.081362
C14	C16	1.385426
C15	C16	1.391186
C16	H32	1.082310
C17	H34	1.089109
C17	H35	1.089865
C17	H33	1.092129
C18	H38	1.089983
C18	H37	1.090481
C18	H36	1.090811
C19	H39	1.088497
C19	H40	1.089973
C19	H41	1.088424

Solvation input


CPCM Dielectric	-0.03147525Eh
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	-1528.85130683	Eh
Nuclear Repulsion	1827.52167584	Eh
Electronic Energy	-3356.37298267	Eh
One Electron Energy	-5730.65897995	Eh
Two Electron Energy	2374.28599728	Eh
Potential Energy	-3052.55179120	Eh
Kinetic Energy	1523.70048437	Eh
Virial Ratio	2.00338047
Dispersion correction	-0.019760319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31606	-6.14121	-0.82515
y	-0.32210	0.46663	0.14453
z	-6.75413	5.00378	-1.75035
μ [Debye]			4.93233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85130683	Eh
Final Single Point Energy	-1528.87106715
CPCM Dielectric	-0.03147525	Eh
Nuclear Repulsion	1827.52167584	Eh
Dispersion correction	-0.019760319	Eh

Report data

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