Fenamiphos_CONF91_octanol

Title:	Fenamiphos_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383572
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_CONF91_octanol
S	-4.798078	-0.552767	0.231490
P	1.999054	0.411312	0.182660
O	0.827000	0.978680	-0.790850
O	3.255361	1.182250	-0.436005
O	1.762228	0.637821	1.627224
N	2.135816	-1.166068	-0.244387
C	2.742341	-2.176614	0.628738
C	4.263054	-2.111105	0.615582
C	2.233610	-3.545566	0.209399
C	-0.482576	0.631967	-0.521290
C	-2.365206	-0.824847	-0.923337
C	-1.042896	-0.467882	-1.151747
C	3.669100	2.478208	0.039230
C	-1.233346	1.397073	0.350607
C	-3.129509	-0.051254	-0.033219
C	-2.556362	1.054013	0.587511
C	-2.950754	-2.017889	-1.614298
C	2.790926	3.600641	-0.458013
C	-5.408834	0.630666	1.440767
H	2.388245	-1.975187	1.641381
H	2.245281	-1.356553	-1.234129
H	4.624681	-1.143948	0.967893
H	4.690666	-2.877360	1.264138
H	4.652865	-2.270683	-0.392180
H	2.625125	-4.318637	0.871146
H	2.550462	-3.790139	-0.807550
H	1.144616	-3.590651	0.245919
H	-0.444986	-1.056960	-1.836627
H	3.714425	2.472723	1.130057
H	4.686655	2.599097	-0.330538
H	-0.804232	2.262612	0.838475
H	-3.128009	1.666868	1.270280
H	-3.813706	-1.747922	-2.227686
H	-2.218779	-2.489835	-2.268311
H	-3.289946	-2.772372	-0.900396
H	2.707406	3.593896	-1.545001
H	1.789146	3.567097	-0.029671
H	3.238677	4.551283	-0.164579
H	-6.437574	0.339922	1.650674
H	-5.416404	1.648901	1.054612
H	-4.848750	0.590319	2.374060

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	1.762302
S1	C19	1.798857
P2	O5	1.481269
P2	O4	1.598562
P2	N6	1.639878
P2	O3	1.625835
O3	C10	1.381254
O4	C13	1.441019
N6	H21	1.013833
N6	C7	1.466773
C7	C8	1.522180
C7	H20	1.091514
C7	C9	1.519435
C8	H22	1.091004
C8	H23	1.091157
C8	H24	1.092246
C9	H26	1.092884
C9	H25	1.090336
C9	H27	1.090539
C10	C14	1.381755
C10	C12	1.386038
C11	C15	1.405317
C11	C17	1.497879
C11	C12	1.388560
C12	H28	1.083314
C13	H29	1.091782
C13	H30	1.089385
C13	C18	1.509403
C14	H31	1.082272
C14	C16	1.387150
C15	C16	1.391193
C16	H32	1.080993
C17	H34	1.089153
C17	H33	1.092618
C17	H35	1.092681
C18	H38	1.091011
C18	H36	1.090213
C18	H37	1.090030
C19	H39	1.089449
C19	H41	1.089201
C19	H40	1.089025

Solvation input


CPCM Dielectric	-0.03119138Eh
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	-1528.85512851	Eh
Nuclear Repulsion	1823.02286733	Eh
Electronic Energy	-3351.87799583	Eh
One Electron Energy	-5722.69132592	Eh
Two Electron Energy	2370.81333009	Eh
Potential Energy	-3052.56208479	Eh
Kinetic Energy	1523.70695628	Eh
Virial Ratio	2.00337872
Dispersion correction	-0.018735129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41065	-8.07410	0.33655
y	-6.06769	5.87876	-0.18893
z	0.80925	-1.58739	-0.77813
μ [Debye]			2.20778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85512851	Eh
Final Single Point Energy	-1528.87386364
CPCM Dielectric	-0.03119138	Eh
Nuclear Repulsion	1823.02286733	Eh
Dispersion correction	-0.018735129	Eh

Report data

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