Fenamiphos_CONF2_octanol

Title:	Fenamiphos_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383650
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_CONF2_octanol
S	-4.967558	-0.266576	0.180500
P	2.081145	0.180843	0.180375
O	0.797917	0.852374	-0.553169
O	3.214092	1.173775	-0.351931
O	1.980959	0.069744	1.653122
N	2.269099	-1.248596	-0.601083
C	3.053665	-2.353594	-0.038215
C	4.553483	-2.125815	-0.164899
C	2.622152	-3.647043	-0.709207
C	-0.512485	0.504034	-0.333146
C	-2.819415	1.185311	-0.608042
C	-1.461579	1.422495	-0.762121
C	3.637829	2.317196	0.415792
C	-0.917048	-0.676794	0.266145
C	-3.231461	-0.011133	0.002811
C	-2.274349	-0.923389	0.428193
C	-3.818146	2.195688	-1.082152
C	2.588482	3.398633	0.510754
C	-5.073876	-1.844069	1.039183
H	2.796313	-2.417257	1.020943
H	2.259776	-1.217586	-1.614283
H	5.108802	-2.970272	0.246849
H	4.846461	-2.010947	-1.210640
H	4.870820	-1.232241	0.375027
H	3.146184	-4.496881	-0.271090
H	2.849311	-3.633623	-1.777862
H	1.551154	-3.815893	-0.592219
H	-1.132962	2.344177	-1.227883
H	3.952771	1.992125	1.409185
H	4.520676	2.687551	-0.103951
H	-0.212353	-1.423740	0.603181
H	-2.562773	-1.853045	0.898848
H	-3.323587	3.060558	-1.521709
H	-4.486641	1.778322	-1.838821
H	-4.446902	2.555128	-0.264202
H	1.724617	3.088624	1.099505
H	3.025549	4.265545	1.008218
H	2.246269	3.717344	-0.473917
H	-4.660616	-2.662815	0.451763
H	-6.136468	-2.035086	1.185186
H	-4.597398	-1.811199	2.018161

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	1.763762
S1	C19	1.799201
P2	O4	1.597759
P2	O5	1.480326
P2	N6	1.639908
P2	O3	1.623488
O3	C10	1.373646
O4	C13	1.440959
N6	H21	1.013717
N6	C7	1.467442
C7	C8	1.522296
C7	H20	1.091833
C7	C9	1.519686
C8	H24	1.091191
C8	H22	1.091340
C8	H23	1.092065
C9	H26	1.092614
C9	H25	1.090312
C9	H27	1.090520
C10	C12	1.388657
C10	C14	1.384621
C11	C15	1.405134
C11	C12	1.386981
C11	C17	1.497700
C12	H28	1.083707
C13	H29	1.091645
C13	C18	1.509852
C13	H30	1.089364
C14	H31	1.080794
C14	C16	1.389005
C15	C16	1.388965
C16	H32	1.081187
C17	H33	1.088944
C17	H34	1.092533
C17	H35	1.092508
C18	H36	1.090411
C18	H37	1.090887
C18	H38	1.090075
C19	H41	1.089270
C19	H40	1.089452
C19	H39	1.089124

Solvation input


CPCM Dielectric	-0.02955730Eh
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	-1528.85394337	Eh
Nuclear Repulsion	1809.82153362	Eh
Electronic Energy	-3338.67547699	Eh
One Electron Energy	-5696.10100482	Eh
Two Electron Energy	2357.42552783	Eh
Potential Energy	-3052.55505577	Eh
Kinetic Energy	1523.70111240	Eh
Virial Ratio	2.00338179
Dispersion correction	-0.018498473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99588	-8.45957	0.53631
y	-5.86068	5.15642	-0.70426
z	-0.82680	-0.19390	-1.02070
μ [Debye]			3.43419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85394337	Eh
Final Single Point Energy	-1528.87244184
CPCM Dielectric	-0.0295573	Eh
Nuclear Repulsion	1809.82153362	Eh
Dispersion correction	-0.018498473	Eh

Report data

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