Fenamiphos_CONF156_octanol

Title:	Fenamiphos_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383656
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_CONF156_octanol
S	-4.993685	0.900002	-0.449981
P	1.971663	0.275554	0.674538
O	0.654697	-0.642123	0.400421
O	2.027702	1.044373	-0.724001
O	1.893577	1.118934	1.888432
N	3.204430	-0.793482	0.695352
C	3.597466	-1.695777	-0.388462
C	3.042589	-3.097356	-0.179674
C	5.113824	-1.706372	-0.505342
C	-0.629881	-0.214755	0.218047
C	-2.886309	-0.910054	-0.331363
C	-1.543558	-1.202617	-0.127606
C	2.682780	2.320626	-0.853694
C	-1.045195	1.100574	0.368238
C	-3.309808	0.417718	-0.172342
C	-2.385109	1.397089	0.168281
C	-3.832113	-2.010338	-0.700359
C	4.186720	2.232164	-0.756370
C	-5.771734	0.374281	1.099784
H	3.185637	-1.290577	-1.314954
H	3.523754	-1.064990	1.617370
H	3.334505	-3.753226	-1.001093
H	3.424638	-3.534597	0.745608
H	1.953772	-3.094416	-0.128057
H	5.503134	-0.705575	-0.694881
H	5.433740	-2.352563	-1.323656
H	5.575883	-2.079810	0.411546
H	-1.194226	-2.221859	-0.245223
H	2.384530	2.687970	-1.834453
H	2.286461	3.013240	-0.108605
H	-0.369024	1.895535	0.650599
H	-2.715496	2.420844	0.287874
H	-3.292286	-2.911586	-0.985693
H	-4.481786	-2.274040	0.135662
H	-4.480082	-1.723335	-1.527090
H	4.521808	1.937369	0.238192
H	4.597858	1.535552	-1.487257
H	4.608447	3.216777	-0.963572
H	-6.824838	0.648599	1.039956
H	-5.329477	0.882501	1.954639
H	-5.707017	-0.703154	1.241082

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	1.812047
S1	C15	1.773449
P2	O4	1.596914
P2	N6	1.631866
P2	O3	1.628395
P2	O5	1.480178
O3	C10	1.366032
O4	C13	1.440406
N6	H21	1.012819
N6	C7	1.463990
C7	C8	1.521810
C7	C9	1.520893
C7	H20	1.091869
C8	H24	1.090044
C8	H23	1.092377
C8	H22	1.090921
C9	H25	1.090450
C9	H26	1.090663
C9	H27	1.092537
C10	C12	1.389299
C10	C14	1.387492
C11	C12	1.389277
C11	C17	1.497107
C11	C15	1.402718
C12	H28	1.083845
C13	C18	1.509680
C13	H29	1.088937
C13	H30	1.091760
C14	H31	1.081156
C14	C16	1.386821
C15	C16	1.389338
C16	H32	1.082373
C17	H33	1.088612
C17	H35	1.088907
C17	H34	1.091121
C18	H36	1.090111
C18	H37	1.090183
C18	H38	1.090985
C19	H40	1.088419
C19	H39	1.089889
C19	H41	1.088586

Solvation input


CPCM Dielectric	-0.02847062Eh
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	-1528.85192735	Eh
Nuclear Repulsion	1808.40483025	Eh
Electronic Energy	-3337.25675759	Eh
One Electron Energy	-5692.93977040	Eh
Two Electron Energy	2355.68301281	Eh
Potential Energy	-3052.55911640	Eh
Kinetic Energy	1523.70718906	Eh
Virial Ratio	2.00337646
Dispersion correction	-0.019547854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.30923	-12.14849	1.16073
y	-9.47188	8.29717	-1.17471
z	-4.43118	3.69133	-0.73984
μ [Debye]			4.59961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85192735	Eh
Final Single Point Energy	-1528.8714752
CPCM Dielectric	-0.02847062	Eh
Nuclear Repulsion	1808.40483025	Eh
Dispersion correction	-0.019547854	Eh

Report data

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