Fenamiphos_CONF47_octanol

Title:	Fenamiphos_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383612
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_CONF47_octanol
S	-4.938372	-0.492312	0.041109
P	2.041790	0.555024	0.549809
O	0.858611	0.519810	-0.565967
O	3.212458	1.099196	-0.385758
O	1.727128	1.363464	1.749666
N	2.395534	-1.007469	0.859592
C	2.708839	-2.033091	-0.137652
C	1.952632	-3.310510	0.193171
C	4.208524	-2.271834	-0.232254
C	-0.464413	0.253907	-0.324612
C	-2.697778	0.303359	-1.258654
C	-1.335205	0.535207	-1.369491
C	3.255353	2.475134	-0.813168
C	-0.954698	-0.271681	0.858991
C	-3.197665	-0.224572	-0.056286
C	-2.318497	-0.507016	0.981150
C	-3.609567	0.621717	-2.403440
C	4.189918	3.277475	0.057797
C	-5.178135	-1.077820	1.724910
H	2.353731	-1.668365	-1.103882
H	2.694383	-1.211983	1.804662
H	2.256140	-3.706171	1.165158
H	0.876439	-3.136258	0.218908
H	2.150749	-4.080419	-0.553625
H	4.433606	-3.020979	-0.992709
H	4.608159	-2.633176	0.718029
H	4.740459	-1.357597	-0.496711
H	-0.939909	0.946190	-2.291166
H	3.604822	2.455853	-1.845284
H	2.255381	2.915201	-0.818105
H	-0.312355	-0.514654	1.693954
H	-2.675162	-0.917590	1.915417
H	-4.139294	-0.265602	-2.758272
H	-4.368832	1.354754	-2.120642
H	-3.053915	1.030899	-3.245976
H	5.200339	2.867997	0.044736
H	4.241377	4.301145	-0.315035
H	3.843478	3.315595	1.090501
H	-4.683707	-2.031198	1.906027
H	-6.251265	-1.225247	1.840902
H	-4.854772	-0.344782	2.462800

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	1.798747
S1	C15	1.763868
P2	O5	1.480623
P2	N6	1.631712
P2	O4	1.594325
P2	O3	1.626686
O3	C10	1.370894
O4	C13	1.441431
N6	C7	1.464430
N6	H21	1.012074
C7	C8	1.520885
C7	C9	1.521513
C7	H20	1.092120
C8	H22	1.092439
C8	H24	1.090740
C8	H23	1.090513
C9	H27	1.090285
C9	H25	1.090950
C9	H26	1.092389
C10	C12	1.388949
C10	C14	1.384752
C11	C12	1.386594
C11	C15	1.405093
C11	C17	1.497747
C12	H28	1.083813
C13	H29	1.089846
C13	H30	1.092533
C13	C18	1.508557
C14	H31	1.081112
C14	C16	1.389335
C15	C16	1.388879
C16	H32	1.081035
C17	H33	1.092635
C17	H35	1.089057
C17	H34	1.092612
C18	H37	1.090666
C18	H36	1.090318
C18	H38	1.089932
C19	H39	1.089124
C19	H41	1.089215
C19	H40	1.089402

Solvation input


CPCM Dielectric	-0.02946241Eh
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	-1528.85561787	Eh
Nuclear Repulsion	1811.61988393	Eh
Electronic Energy	-3340.47550180	Eh
One Electron Energy	-5699.55195495	Eh
Two Electron Energy	2359.07645314	Eh
Potential Energy	-3052.55605514	Eh
Kinetic Energy	1523.70043727	Eh
Virial Ratio	2.00338333
Dispersion correction	-0.018559348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52730	-9.00869	0.51861
y	-7.02270	5.80867	-1.21403
z	-2.57855	1.98300	-0.59555
μ [Debye]			3.68122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85561787	Eh
Final Single Point Energy	-1528.87417722
CPCM Dielectric	-0.02946241	Eh
Nuclear Repulsion	1811.61988393	Eh
Dispersion correction	-0.018559348	Eh

Report data

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