Fenamiphos_CONF32_water

Title:	Fenamiphos_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383544
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_CONF32_water
S	-5.021922	0.634163	0.397871
P	1.994339	-0.180138	0.094521
O	0.678490	-0.408019	-0.827830
O	2.085754	1.410115	0.004365
O	1.887308	-0.772577	1.450697
N	3.252311	-0.746106	-0.784556
C	3.755144	-2.121056	-0.676677
C	5.183452	-2.154500	-1.193334
C	2.871607	-3.118979	-1.410366
C	-0.630417	-0.145105	-0.494443
C	-2.365118	0.791546	0.901478
C	-1.020013	0.557318	0.638284
C	3.054315	2.136455	0.789478
C	-1.586129	-0.618751	-1.376780
C	-3.333274	0.309861	0.007523
C	-2.929231	-0.389276	-1.125341
C	-2.758743	1.551536	2.131040
C	2.479179	2.565656	2.116580
C	-5.919125	-0.125479	-0.964341
H	3.766827	-2.373806	0.384563
H	3.387012	-0.327738	-1.698052
H	5.599907	-3.156335	-1.091633
H	5.224588	-1.883716	-2.250675
H	5.822725	-1.465987	-0.640899
H	3.276328	-4.127681	-1.319793
H	2.809437	-2.876468	-2.472917
H	1.859212	-3.132801	-1.004975
H	-0.296563	0.945867	1.342657
H	3.958880	1.539862	0.927504
H	3.325652	3.001722	0.186486
H	-1.287043	-1.165005	-2.262002
H	-3.652233	-0.770422	-1.832570
H	-3.394956	0.953486	2.787087
H	-1.882804	1.850889	2.703938
H	-3.317817	2.456613	1.883562
H	2.257104	1.713732	2.757825
H	3.206477	3.191848	2.634108
H	1.569608	3.151750	1.984374
H	-6.974760	0.046687	-0.760544
H	-5.752253	-1.200105	-1.015551
H	-5.676862	0.334019	-1.921142

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	1.799347
S1	C15	1.763257
P2	N6	1.635723
P2	O4	1.595428
P2	O5	1.483797
P2	O3	1.622997
O3	C10	1.376048
O4	C13	1.442942
N6	H21	1.013731
N6	C7	1.467980
C7	H20	1.090986
C7	C8	1.519249
C7	C9	1.521443
C8	H22	1.089702
C8	H23	1.092239
C8	H24	1.089910
C9	H27	1.090631
C9	H25	1.090634
C9	H26	1.091646
C10	C14	1.384285
C10	C12	1.388616
C11	C12	1.390482
C11	C17	1.498115
C11	C15	1.403033
C12	H28	1.081893
C13	C18	1.508706
C13	H29	1.092343
C13	H30	1.088995
C14	C16	1.385570
C14	H31	1.082342
C15	C16	1.391195
C16	H32	1.080822
C17	H35	1.092233
C17	H34	1.088620
C17	H33	1.092167
C18	H37	1.090373
C18	H36	1.089168
C18	H38	1.090094
C19	H41	1.088714
C19	H39	1.088825
C19	H40	1.088710

Solvation input


CPCM Dielectric	-0.03687432Eh
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	-1528.84466663	Eh
Nuclear Repulsion	1806.12366766	Eh
Electronic Energy	-3334.96833429	Eh
One Electron Energy	-5689.02378836	Eh
Two Electron Energy	2354.05545407	Eh
Potential Energy	-3052.54812620	Eh
Kinetic Energy	1523.70345957	Eh
Virial Ratio	2.00337415
Dispersion correction	-0.018364337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.66683	-10.83114	0.83569
y	-2.65586	3.06453	0.40866
z	-1.12879	-0.67456	-1.80335
μ [Debye]			5.15768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84466663	Eh
Final Single Point Energy	-1528.86303097
CPCM Dielectric	-0.03687432	Eh
Nuclear Repulsion	1806.12366766	Eh
Dispersion correction	-0.018364337	Eh

Report data

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