Fenamiphos_CONF20_octanol

Title:	Fenamiphos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383649
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_CONF20_octanol
S	-5.135038	0.273687	-0.177806
P	1.936163	0.306714	0.645028
O	0.677879	-0.675556	0.356028
O	1.936224	1.121718	-0.730252
O	1.828125	1.112966	1.881893
N	3.230328	-0.690498	0.621099
C	3.623061	-1.575484	-0.477277
C	3.130232	-2.998794	-0.256704
C	5.134311	-1.530311	-0.642283
C	-0.645835	-0.343395	0.237660
C	-2.870442	-1.213299	-0.160834
C	-1.503459	-1.402469	-0.033123
C	2.556276	2.417213	-0.828709
C	-1.154511	0.935955	0.383099
C	-3.389204	0.084331	-0.012505
C	-2.523542	1.137421	0.253831
C	-3.765124	-2.378712	-0.451612
C	4.064770	2.360161	-0.789976
C	-5.393053	2.030719	0.108527
H	3.167082	-1.184585	-1.389330
H	3.580926	-0.960291	1.532243
H	3.421729	-3.640511	-1.089469
H	3.558685	-3.423156	0.654232
H	2.044611	-3.040909	-0.170462
H	5.451002	-2.164968	-1.470906
H	5.637737	-1.887749	0.259167
H	5.481841	-0.516385	-0.842549
H	-1.092878	-2.399370	-0.144617
H	2.214419	2.819143	-1.781559
H	2.172704	3.068660	-0.040886
H	-0.526570	1.787767	0.605967
H	-2.895541	2.145607	0.371746
H	-4.510230	-2.521615	0.334718
H	-4.311691	-2.244328	-1.388156
H	-3.192904	-3.301519	-0.534778
H	4.443954	2.032147	0.177993
H	4.462759	1.703470	-1.564156
H	4.457281	3.361833	-0.971803
H	-5.075092	2.335874	1.104572
H	-6.467611	2.193222	0.031505
H	-4.902669	2.647177	-0.643567

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	1.798811
S1	C15	1.763836
P2	N6	1.633973
P2	O4	1.598633
P2	O5	1.480388
P2	O3	1.622237
O3	C10	1.369876
O4	C13	1.439606
N6	H21	1.012863
N6	C7	1.464196
C7	C8	1.522283
C7	C9	1.520902
C7	H20	1.092044
C8	H24	1.089855
C8	H23	1.092456
C8	H22	1.090994
C9	H25	1.090733
C9	H26	1.092617
C9	H27	1.090380
C10	C12	1.389417
C10	C14	1.384428
C11	C12	1.385907
C11	C17	1.497730
C11	C15	1.405332
C12	H28	1.083891
C13	C18	1.510069
C13	H30	1.091868
C13	H29	1.089191
C14	H31	1.081464
C14	C16	1.389800
C15	C16	1.388994
C16	H32	1.081076
C17	H35	1.089002
C17	H34	1.092662
C17	H33	1.092666
C18	H36	1.090109
C18	H37	1.090410
C18	H38	1.091088
C19	H41	1.089102
C19	H40	1.089502
C19	H39	1.089185

Solvation input


CPCM Dielectric	-0.02981402Eh
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	-1528.85440794	Eh
Nuclear Repulsion	1807.48073388	Eh
Electronic Energy	-3336.33514182	Eh
One Electron Energy	-5691.25974846	Eh
Two Electron Energy	2354.92460664	Eh
Potential Energy	-3052.54899352	Eh
Kinetic Energy	1523.69458558	Eh
Virial Ratio	2.00338639
Dispersion correction	-0.019004675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82087	-13.86710	0.95377
y	-3.29401	3.25278	-0.04123
z	-7.59757	6.29338	-1.30419
μ [Debye]			4.10820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85440794	Eh
Final Single Point Energy	-1528.87341261
CPCM Dielectric	-0.02981402	Eh
Nuclear Repulsion	1807.48073388	Eh
Dispersion correction	-0.019004675	Eh

Report data

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