Fenamiphos_CONF129_octanol

Title:	Fenamiphos_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383660
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_CONF129_octanol
S	-4.681048	1.494648	-0.058680
P	1.834689	-0.691420	0.358744
O	0.457864	-1.441516	-0.059473
O	1.856460	0.537296	-0.674717
O	1.951090	-0.284465	1.778975
N	2.917643	-1.830881	-0.114499
C	4.294987	-1.836184	0.393052
C	5.147978	-0.733352	-0.220018
C	4.894832	-3.209768	0.143409
C	-0.734980	-0.746248	-0.021978
C	-2.488614	0.406379	-1.214321
C	-1.277497	-0.272467	-1.206100
C	2.019385	1.906812	-0.261914
C	-1.389698	-0.548369	1.178841
C	-3.154065	0.615122	0.005786
C	-2.600193	0.130435	1.186123
C	-3.057598	0.916749	-2.502398
C	0.693365	2.582814	-0.012892
C	-5.220525	1.525406	1.658359
H	4.237840	-1.678593	1.471747
H	2.836003	-2.156183	-1.071274
H	6.172355	-0.784461	0.152351
H	5.182312	-0.823147	-1.307782
H	4.764462	0.258965	0.024212
H	4.965836	-3.421052	-0.926389
H	4.294262	-3.993806	0.605337
H	5.901241	-3.267711	0.558446
H	-0.753274	-0.437523	-2.139891
H	2.654205	1.965294	0.623741
H	2.552082	2.394598	-1.078209
H	-0.976298	-0.927000	2.104610
H	-3.098167	0.274429	2.134685
H	-2.419715	0.654305	-3.344927
H	-4.049843	0.503431	-2.698426
H	-3.161253	2.004580	-2.493678
H	0.154118	2.125897	0.817808
H	0.869607	3.629023	0.242744
H	0.056416	2.561000	-0.897305
H	-5.392465	0.524612	2.052174
H	-6.169722	2.059844	1.665449
H	-4.523746	2.062905	2.299883

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	1.763349
S1	C19	1.800057
P2	O3	1.622713
P2	O5	1.481964
P2	O4	1.605696
P2	N6	1.641682
O3	C10	1.381188
O4	C13	1.439627
N6	H21	1.013856
N6	C7	1.467894
C7	C8	1.523052
C7	H20	1.091643
C7	C9	1.519496
C8	H24	1.091525
C8	H22	1.091155
C8	H23	1.092004
C9	H25	1.092772
C9	H27	1.090171
C9	H26	1.090311
C10	C14	1.381947
C10	C12	1.385979
C11	C15	1.405368
C11	C12	1.388418
C11	C17	1.497786
C12	H28	1.083522
C13	H30	1.089972
C13	C18	1.509079
C13	H29	1.091238
C14	C16	1.387849
C14	H31	1.082270
C15	C16	1.391004
C16	H32	1.080964
C17	H33	1.088865
C17	H35	1.092793
C17	H34	1.092616
C18	H37	1.091313
C18	H36	1.090698
C18	H38	1.090122
C19	H41	1.089018
C19	H40	1.089334
C19	H39	1.089147

Solvation input


CPCM Dielectric	-0.02949309Eh
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	-1528.85365952	Eh
Nuclear Repulsion	1834.12665755	Eh
Electronic Energy	-3362.98031707	Eh
One Electron Energy	-5744.72146967	Eh
Two Electron Energy	2381.74115261	Eh
Potential Energy	-3052.54576836	Eh
Kinetic Energy	1523.69210884	Eh
Virial Ratio	2.00338753
Dispersion correction	-0.020108871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08889	-11.75077	0.33812
y	4.23253	-3.75158	0.48096
z	-2.25720	1.28103	-0.97618
μ [Debye]			2.89649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85365952	Eh
Final Single Point Energy	-1528.87376839
CPCM Dielectric	-0.02949309	Eh
Nuclear Repulsion	1834.12665755	Eh
Dispersion correction	-0.020108871	Eh

Report data

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