Fenamiphos_CONF625_water

Title:	Fenamiphos_CONF625_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383500
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_CONF625_water
S	-4.621053	0.994376	-0.497209
P	2.029261	-0.393380	0.613979
O	0.812345	-1.286465	0.008970
O	1.940483	0.911784	-0.310962
O	1.950434	-0.120917	2.071052
N	3.306850	-1.301978	0.158427
C	3.677120	-1.569585	-1.235765
C	4.121131	-3.015942	-1.375489
C	4.749656	-0.605696	-1.718548
C	-0.455472	-0.752785	-0.094176
C	-2.527575	-0.098104	0.953317
C	-1.243434	-0.628096	1.038507
C	1.822438	2.252273	0.207662
C	-0.920414	-0.368095	-1.338729
C	-2.994754	0.314005	-0.301948
C	-2.197291	0.161415	-1.431440
C	-3.359649	0.026432	2.191706
C	0.380742	2.667067	0.365087
C	-4.304545	2.716930	-0.032967
H	2.782870	-1.429049	-1.846451
H	4.082246	-1.311279	0.809571
H	3.331117	-3.703003	-1.072642
H	4.382015	-3.236858	-2.410819
H	5.001035	-3.216076	-0.760592
H	4.994828	-0.796699	-2.763771
H	5.665756	-0.720825	-1.135326
H	4.422681	0.430587	-1.635337
H	-0.863541	-0.956076	1.998153
H	2.360446	2.340485	1.152334
H	2.329165	2.885932	-0.518752
H	-0.299867	-0.477318	-2.218320
H	-2.575261	0.471861	-2.396511
H	-2.858653	-0.430527	3.043596
H	-3.549796	1.070980	2.443290
H	-4.330923	-0.452608	2.070820
H	0.345448	3.710025	0.682367
H	-0.165493	2.585625	-0.574752
H	-0.133241	2.073079	1.121143
H	-3.570992	3.170440	-0.696757
H	-3.965122	2.798675	0.998090
H	-5.244978	3.257875	-0.130667

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	1.773663
S1	C19	1.811875
P2	O5	1.484423
P2	O4	1.602139
P2	O3	1.626198
P2	N6	1.632578
O3	C10	1.379425
O4	C13	1.442157
N6	H21	1.012578
N6	C7	1.467135
C7	C8	1.519413
C7	H20	1.091957
C7	C9	1.520689
C8	H22	1.089904
C8	H23	1.090308
C8	H24	1.091963
C9	H26	1.092081
C9	H27	1.089825
C9	H25	1.090451
C10	C12	1.385425
C10	C14	1.383138
C11	C15	1.401349
C11	C12	1.391821
C11	C17	1.497152
C12	H28	1.082964
C13	C18	1.508418
C13	H29	1.090706
C13	H30	1.089024
C14	H31	1.081984
C14	C16	1.385421
C15	C16	1.391037
C16	H32	1.081943
C17	H33	1.088818
C17	H35	1.089709
C17	H34	1.091115
C18	H36	1.090722
C18	H38	1.090239
C18	H37	1.090093
C19	H41	1.089303
C19	H40	1.088563
C19	H39	1.088296

Solvation input


CPCM Dielectric	-0.03409442Eh
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	-1528.84139760	Eh
Nuclear Repulsion	1854.80189347	Eh
Electronic Energy	-3383.64329107	Eh
One Electron Energy	-5785.81960671	Eh
Two Electron Energy	2402.17631564	Eh
Potential Energy	-3052.56583150	Eh
Kinetic Energy	1523.72443390	Eh
Virial Ratio	2.00335819
Dispersion correction	-0.021401382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.18208	-8.08683	1.09525
y	6.90593	-5.70068	1.20525
z	-3.87793	2.66351	-1.21443
μ [Debye]			5.16369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8413976	Eh
Final Single Point Energy	-1528.86279898
CPCM Dielectric	-0.03409442	Eh
Nuclear Repulsion	1854.80189347	Eh
Dispersion correction	-0.021401382	Eh

Report data

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