Fenamiphos_CONF237_water

Title:	Fenamiphos_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383552
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_CONF237_water
S	-4.932847	-0.538885	0.249492
P	1.934131	0.275273	0.140609
O	0.693094	1.198396	-0.350944
O	3.126418	1.302959	-0.121864
O	1.816074	-0.225485	1.533589
N	2.052138	-0.909104	-0.985535
C	2.814209	-2.140723	-0.735849
C	4.317130	-1.901601	-0.738274
C	2.411999	-3.175634	-1.772022
C	-0.611349	0.754995	-0.218857
C	-2.550711	0.360827	1.159939
C	-1.227890	0.759653	1.022920
C	3.302720	2.469341	0.712686
C	-1.302192	0.356054	-1.346457
C	-3.257400	-0.045448	0.015270
C	-2.627572	-0.037671	-1.225517
C	-3.200815	0.365538	2.509145
C	4.353115	2.223743	1.765679
C	-5.478192	-0.977995	-1.407988
H	2.515699	-2.506094	0.248103
H	2.085922	-0.598377	-1.950918
H	4.855679	-2.836114	-0.576713
H	4.642747	-1.486115	-1.693961
H	4.617546	-1.211232	0.051034
H	2.671240	-2.843380	-2.779855
H	1.340501	-3.373289	-1.743626
H	2.932984	-4.115102	-1.588788
H	-0.683273	1.093273	1.897363
H	3.603171	3.271569	0.039835
H	2.356948	2.767830	1.170516
H	-0.820590	0.356431	-2.315792
H	-3.154243	-0.342069	-2.119061
H	-2.507781	0.706085	3.276387
H	-4.073205	1.022405	2.535370
H	-3.544453	-0.631877	2.792472
H	5.306602	1.941235	1.319331
H	4.509812	3.139862	2.335740
H	4.047548	1.443780	2.462606
H	-5.437874	-0.130794	-2.090517
H	-6.517554	-1.287488	-1.309108
H	-4.911462	-1.812371	-1.817807

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	1.762232
S1	C19	1.799294
P2	O5	1.484954
P2	O4	1.595800
P2	N6	1.638559
P2	O3	1.622946
O3	C10	1.384060
O4	C13	1.444992
N6	H21	1.014720
N6	C7	1.469687
C7	C8	1.521827
C7	H20	1.091222
C7	C9	1.518706
C8	H24	1.090810
C8	H22	1.090620
C8	H23	1.091784
C9	H25	1.092395
C9	H27	1.089771
C9	H26	1.089946
C10	C14	1.381267
C10	C12	1.386418
C11	C17	1.497670
C11	C12	1.388413
C11	C15	1.405253
C12	H28	1.082848
C13	H30	1.092332
C13	H29	1.089297
C13	C18	1.507462
C14	H31	1.082382
C14	C16	1.387904
C15	C16	1.391509
C16	H32	1.080954
C17	H33	1.088544
C17	H34	1.092349
C17	H35	1.092336
C18	H37	1.090320
C18	H38	1.089688
C18	H36	1.090034
C19	H40	1.088961
C19	H41	1.088723
C19	H39	1.088679

Solvation input


CPCM Dielectric	-0.03742674Eh
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	-1528.84558851	Eh
Nuclear Repulsion	1810.64912838	Eh
Electronic Energy	-3339.49471690	Eh
One Electron Energy	-5698.15927995	Eh
Two Electron Energy	2358.66456305	Eh
Potential Energy	-3052.55467209	Eh
Kinetic Energy	1523.70908357	Eh
Virial Ratio	2.00337105
Dispersion correction	-0.018251643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62684	-11.45363	0.17320
y	-6.88464	6.99413	0.10949
z	-2.55157	0.47469	-2.07688
μ [Debye]			5.30463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84558851	Eh
Final Single Point Energy	-1528.86384016
CPCM Dielectric	-0.03742674	Eh
Nuclear Repulsion	1810.64912838	Eh
Dispersion correction	-0.018251643	Eh

Report data

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