Fenamiphos_CONF668_water

Title:	Fenamiphos_CONF668_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383494
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_CONF668_water
S	-4.772914	0.809498	0.634879
P	2.053092	-0.134987	-0.046365
O	0.756310	-0.666726	-0.877283
O	2.153821	1.398495	-0.472397
O	1.931166	-0.390334	1.411906
N	3.324290	-0.841693	-0.799551
C	3.539669	-2.299465	-0.735383
C	4.326239	-2.682273	0.506882
C	4.258580	-2.735985	-1.999281
C	-0.523632	-0.293538	-0.511615
C	-2.424188	-0.496834	0.960783
C	-1.125881	-0.842280	0.610447
C	2.154378	2.466951	0.499854
C	-1.208078	0.605909	-1.306155
C	-3.125604	0.412799	0.151219
C	-2.510427	0.950926	-0.974936
C	-3.052627	-1.091478	2.183025
C	0.753309	2.879920	0.875275
C	-5.353839	1.872715	-0.695373
H	2.574090	-2.814303	-0.706386
H	3.607153	-0.412587	-1.671870
H	3.814054	-2.379003	1.418807
H	4.458308	-3.763693	0.549033
H	5.314526	-2.219878	0.500561
H	4.420981	-3.813175	-1.986536
H	5.233644	-2.251609	-2.082328
H	3.680019	-2.496306	-2.892286
H	-0.591010	-1.561792	1.217369
H	2.727861	2.174547	1.380401
H	2.684330	3.287420	0.019312
H	-0.738940	1.032834	-2.183037
H	-3.031452	1.652537	-1.610999
H	-2.364986	-1.770698	2.684000
H	-3.338683	-0.321268	2.903076
H	-3.957375	-1.653831	1.941044
H	0.177454	3.184242	0.001243
H	0.215833	2.080225	1.386256
H	0.805145	3.731890	1.554219
H	-4.794218	2.804605	-0.751989
H	-6.389932	2.110145	-0.459191
H	-5.330483	1.366503	-1.659046

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	1.799298
S1	C15	1.762080
P2	N6	1.637885
P2	O4	1.594747
P2	O3	1.629360
P2	O5	1.485470
O3	C10	1.382474
O4	C13	1.444600
N6	H21	1.012464
N6	C7	1.474993
C7	H20	1.094642
C7	C9	1.518164
C7	C8	1.519361
C8	H23	1.090270
C8	H22	1.088996
C8	H24	1.091128
C9	H26	1.091910
C9	H25	1.089438
C9	H27	1.090705
C10	C14	1.381581
C10	C12	1.386667
C11	C15	1.405279
C11	C12	1.388405
C11	C17	1.497469
C12	H28	1.082654
C13	C18	1.508137
C13	H30	1.088549
C13	H29	1.090755
C14	C16	1.387392
C14	H31	1.082256
C15	C16	1.391491
C16	H32	1.080880
C17	H33	1.088653
C17	H34	1.092486
C17	H35	1.092412
C18	H38	1.090644
C18	H36	1.090024
C18	H37	1.090639
C19	H39	1.088485
C19	H40	1.088873
C19	H41	1.088789

Solvation input


CPCM Dielectric	-0.03505212Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.84332876	Eh
Nuclear Repulsion	1829.41624940	Eh
Electronic Energy	-3358.25957816	Eh
One Electron Energy	-5735.72327435	Eh
Two Electron Energy	2377.46369618	Eh
Potential Energy	-3052.54977051	Eh
Kinetic Energy	1523.70644175	Eh
Virial Ratio	2.00337131
Dispersion correction	-0.019296428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50509	-7.44018	0.06492
y	-1.70236	2.60476	0.90240
z	-0.59880	-1.23292	-1.83172
μ [Debye]			5.19282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84332876	Eh
Final Single Point Energy	-1528.86262519
CPCM Dielectric	-0.03505212	Eh
Nuclear Repulsion	1829.4162494	Eh
Dispersion correction	-0.019296428	Eh

Report data

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