Fenamiphos_CONF533_octanol

Title:	Fenamiphos_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383602
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_CONF533_octanol
S	-4.834736	0.416470	0.565314
P	2.145128	0.049908	0.086167
O	0.864045	-0.296230	-0.854774
O	2.621330	1.510872	-0.345991
O	1.840685	-0.098640	1.531273
N	3.275025	-0.877091	-0.659436
C	3.212507	-2.341260	-0.657891
C	3.922325	-2.936267	0.549256
C	3.783923	-2.860701	-1.967248
C	-0.444182	-0.088753	-0.484851
C	-2.371375	-0.668382	0.849159
C	-1.030504	-0.832463	0.528778
C	2.493179	2.648735	0.527532
C	-1.192133	0.831034	-1.195934
C	-3.134392	0.262239	0.123686
C	-2.535709	0.999514	-0.892540
C	-2.982109	-1.480070	1.950260
C	1.092497	3.209729	0.539954
C	-5.467976	1.629696	-0.603035
H	2.157603	-2.623724	-0.613041
H	4.214983	-0.499753	-0.662712
H	3.475988	-2.587202	1.481117
H	3.861994	-4.025556	0.537399
H	4.979703	-2.661507	0.555692
H	3.736266	-3.949587	-2.006026
H	4.831189	-2.570487	-2.081330
H	3.230074	-2.468427	-2.820670
H	-0.446460	-1.566090	1.069684
H	2.818145	2.386570	1.535899
H	3.197126	3.382499	0.136215
H	-0.739103	1.408361	-1.991910
H	-3.102241	1.719600	-1.466528
H	-2.248519	-2.150630	2.395464
H	-3.374926	-0.846021	2.748838
H	-3.813100	-2.091695	1.590814
H	1.079269	4.120266	1.141084
H	0.756821	3.470023	-0.464218
H	0.375979	2.514840	0.979988
H	-4.989140	2.601094	-0.488683
H	-6.526325	1.744138	-0.371293
H	-5.381132	1.290584	-1.634365

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	1.763517
S1	C19	1.799430
P2	O3	1.626762
P2	N6	1.640707
P2	O4	1.596228
P2	O5	1.484279
O3	C10	1.375263
O4	C13	1.440207
N6	H21	1.012875
N6	C7	1.465504
C7	H20	1.092987
C7	C9	1.520115
C7	C8	1.521538
C8	H24	1.092512
C8	H22	1.090609
C8	H23	1.091023
C9	H25	1.090618
C9	H26	1.092705
C9	H27	1.090393
C10	C14	1.382417
C10	C12	1.387199
C11	C12	1.388345
C11	C15	1.405191
C11	C17	1.498084
C12	H28	1.082541
C13	H29	1.091392
C13	C18	1.508900
C13	H30	1.089532
C14	C16	1.387671
C14	H31	1.082645
C15	C16	1.390939
C16	H32	1.081177
C17	H33	1.089042
C17	H34	1.092726
C17	H35	1.092626
C18	H36	1.091151
C18	H38	1.090825
C18	H37	1.090318
C19	H39	1.089025
C19	H40	1.089451
C19	H41	1.089119

Solvation input


CPCM Dielectric	-0.02958301Eh
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	-1528.85297368	Eh
Nuclear Repulsion	1823.57865445	Eh
Electronic Energy	-3352.43162813	Eh
One Electron Energy	-5723.84356473	Eh
Two Electron Energy	2371.41193660	Eh
Potential Energy	-3052.54990200	Eh
Kinetic Energy	1523.69692832	Eh
Virial Ratio	2.00338390
Dispersion correction	-0.019042777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.25359	-5.82591	0.42769
y	-3.07416	3.73421	0.66005
z	-0.99003	-0.09836	-1.08839
μ [Debye]			3.41319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85297368	Eh
Final Single Point Energy	-1528.87201646
CPCM Dielectric	-0.02958301	Eh
Nuclear Repulsion	1823.57865445	Eh
Dispersion correction	-0.019042777	Eh

Report data

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