Fenamiphos_CONF513_water

Title:	Fenamiphos_CONF513_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383513
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_CONF513_water
S	-4.418826	-1.064803	-0.274278
P	2.117847	0.806105	0.758332
O	0.860603	1.584488	0.074235
O	3.280131	1.832960	0.407530
O	2.005910	0.613483	2.224557
N	2.343545	-0.602054	-0.049121
C	2.184473	-1.936120	0.541021
C	3.226983	-2.871434	-0.049853
C	0.775286	-2.476604	0.348063
C	-0.374555	0.964913	0.034978
C	-2.057205	-0.182005	-1.259213
C	-0.816361	0.433541	-1.166044
C	3.415650	2.641340	-0.776047
C	-1.159112	0.888464	1.170220
C	-2.857156	-0.266066	-0.106337
C	-2.399925	0.271639	1.092726
C	-2.520737	-0.748385	-2.565472
C	3.619260	1.841948	-2.039875
C	-5.102542	-0.997294	1.389226
H	2.379185	-1.839750	1.609112
H	2.266682	-0.582798	-1.059374
H	3.143130	-3.863536	0.394319
H	3.093419	-2.978751	-1.128584
H	4.237445	-2.505496	0.132633
H	0.033357	-1.832529	0.822292
H	0.682682	-3.471236	0.786513
H	0.529567	-2.555279	-0.713061
H	-0.185579	0.500661	-2.044805
H	2.554548	3.304523	-0.866411
H	4.288179	3.262445	-0.580539
H	-0.825090	1.312497	2.107849
H	-3.000616	0.220932	1.989736
H	-1.766935	-0.613911	-3.339235
H	-2.730260	-1.817631	-2.488181
H	-3.439019	-0.267056	-2.909372
H	3.853525	2.532182	-2.850743
H	4.451968	1.145146	-1.947084
H	2.726127	1.290334	-2.336413
H	-5.256548	0.026104	1.727252
H	-4.486473	-1.536741	2.106730
H	-6.073250	-1.487654	1.334572

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	1.762100
S1	C19	1.799797
P2	O4	1.590093
P2	O3	1.629273
P2	O5	1.483054
P2	N6	1.638851
O3	C10	1.382400
O4	C13	1.439687
N6	H21	1.013356
N6	C7	1.467414
C7	C9	1.521566
C7	H20	1.089963
C7	C8	1.520122
C8	H23	1.092253
C8	H24	1.090067
C8	H22	1.090223
C9	H26	1.090920
C9	H25	1.090956
C9	H27	1.092040
C10	C12	1.385642
C10	C14	1.382081
C11	C15	1.405742
C11	C12	1.388262
C11	C17	1.497318
C12	H28	1.083795
C13	H29	1.090630
C13	H30	1.088716
C13	C18	1.509220
C14	C16	1.387838
C14	H31	1.081907
C15	C16	1.391380
C16	H32	1.080753
C17	H33	1.088582
C17	H35	1.092331
C17	H34	1.092319
C18	H36	1.090326
C18	H38	1.090825
C18	H37	1.089746
C19	H40	1.088741
C19	H41	1.088905
C19	H39	1.088725

Solvation input


CPCM Dielectric	-0.04307532Eh
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	-1528.84315943	Eh
Nuclear Repulsion	1859.70348272	Eh
Electronic Energy	-3388.54664215	Eh
One Electron Energy	-5795.29734874	Eh
Two Electron Energy	2406.75070659	Eh
Potential Energy	-3052.54025403	Eh
Kinetic Energy	1523.69709460	Eh
Virial Ratio	2.00337735
Dispersion correction	-0.021014645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58179	-4.10519	-0.52341
y	-12.04025	11.36950	-0.67075
z	-9.78645	7.33675	-2.44970
μ [Debye]			6.59149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84315943	Eh
Final Single Point Energy	-1528.86417408
CPCM Dielectric	-0.04307532	Eh
Nuclear Repulsion	1859.70348272	Eh
Dispersion correction	-0.021014645	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License