Fenamiphos_CONF437_water

Title:	Fenamiphos_CONF437_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383525
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_CONF437_water
S	-4.685887	-0.706936	-0.313155
P	2.123574	0.578963	1.061719
O	0.930538	1.098748	0.094852
O	3.349074	1.324639	0.370292
O	2.020128	0.976343	2.486836
N	2.156583	-1.044754	0.874851
C	2.258509	-1.792105	-0.379395
C	1.322929	-2.988562	-0.326832
C	3.694431	-2.211472	-0.654692
C	-0.358855	0.620828	0.081088
C	-2.376518	0.371584	-1.227054
C	-1.053542	0.772333	-1.110407
C	3.548378	1.558821	-1.037475
C	-0.978609	0.056021	1.181567
C	-3.006376	-0.210910	-0.114116
C	-2.298436	-0.362091	1.072096
C	-3.110684	0.565750	-2.517848
C	3.199263	2.981734	-1.396088
C	-5.122120	-1.366573	1.303021
H	1.922871	-1.136757	-1.186353
H	2.418982	-1.567335	1.701418
H	1.379626	-3.560506	-1.253193
H	1.591793	-3.657220	0.493950
H	0.288401	-2.674488	-0.184769
H	4.357977	-1.348131	-0.715533
H	3.765680	-2.755811	-1.596829
H	4.063495	-2.865478	0.138301
H	-0.555849	1.219694	-1.962884
H	4.603816	1.363634	-1.223960
H	2.977222	0.852702	-1.642058
H	-0.472165	-0.055510	2.130742
H	-2.761538	-0.802111	1.943984
H	-2.471348	1.031553	-3.265801
H	-3.464786	-0.382413	-2.928844
H	-3.987745	1.203904	-2.387389
H	2.139593	3.191352	-1.253775
H	3.777199	3.693516	-0.806256
H	3.434667	3.152368	-2.446957
H	-4.522976	-2.236696	1.565976
H	-6.162773	-1.678636	1.228193
H	-5.047359	-0.613467	2.085745

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	1.762503
S1	C19	1.799290
P2	O4	1.592468
P2	O5	1.483095
P2	N6	1.634768
P2	O3	1.621217
O3	C10	1.375184
O4	C13	1.440962
N6	C7	1.463576
N6	H21	1.012500
C7	C8	1.519731
C7	C9	1.521029
C7	H20	1.092390
C8	H23	1.092279
C8	H22	1.090174
C8	H24	1.090446
C9	H25	1.090574
C9	H26	1.090414
C9	H27	1.092140
C10	C12	1.387517
C10	C14	1.383530
C11	C12	1.387253
C11	C17	1.497615
C11	C15	1.405223
C12	H28	1.083765
C13	H29	1.089415
C13	C18	1.508365
C13	H30	1.091029
C14	H31	1.081600
C14	C16	1.388793
C15	C16	1.389652
C16	H32	1.080865
C17	H33	1.088649
C17	H35	1.092472
C17	H34	1.092391
C18	H38	1.090347
C18	H36	1.089538
C18	H37	1.090204
C19	H40	1.089009
C19	H39	1.088684
C19	H41	1.088768

Solvation input


CPCM Dielectric	-0.04262495Eh
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	-1528.84344831	Eh
Nuclear Repulsion	1842.73196199	Eh
Electronic Energy	-3371.57541030	Eh
One Electron Energy	-5761.07684913	Eh
Two Electron Energy	2389.50143883	Eh
Potential Energy	-3052.53717850	Eh
Kinetic Energy	1523.69373018	Eh
Virial Ratio	2.00337976
Dispersion correction	-0.020395278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.00873	-5.03925	-0.03051
y	-9.56425	7.67501	-1.88924
z	-12.33529	10.11593	-2.21936
μ [Debye]			7.40869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84344831	Eh
Final Single Point Energy	-1528.86384359
CPCM Dielectric	-0.04262495	Eh
Nuclear Repulsion	1842.73196199	Eh
Dispersion correction	-0.020395278	Eh

Report data

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