Fenamiphos_CONF400_water

Title:	Fenamiphos_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383530
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_CONF400_water
S	-4.813646	1.338335	0.010563
P	1.769796	-0.630395	0.290663
O	0.436755	-1.385375	-0.242554
O	1.874806	0.649124	-0.672043
O	1.749123	-0.281260	1.734060
N	2.901923	-1.727583	-0.151434
C	4.261996	-1.691690	0.403430
C	5.153967	-0.693318	-0.320324
C	4.847178	-3.093620	0.360481
C	-0.780547	-0.728703	-0.150033
C	-2.515681	0.575693	-1.200977
C	-1.278517	-0.053558	-1.253768
C	1.566918	1.987843	-0.233198
C	-1.497359	-0.778740	1.029888
C	-3.250089	0.525014	-0.003148
C	-2.734458	-0.154325	1.096577
C	-3.049960	1.290729	-2.403966
C	2.793720	2.682328	0.306630
C	-5.423252	1.043522	1.677799
H	4.170349	-1.391436	1.449012
H	2.868124	-2.044246	-1.115778
H	6.161670	-0.704716	0.097976
H	5.230450	-0.939530	-1.382017
H	4.772893	0.325487	-0.236241
H	4.225510	-3.801586	0.908780
H	5.842650	-3.103127	0.805282
H	4.941462	-3.447745	-0.668949
H	-0.704918	-0.024245	-2.172528
H	1.186667	2.502565	-1.115203
H	0.765215	1.976090	0.507410
H	-1.113794	-1.313972	1.888795
H	-3.284299	-0.209437	2.025582
H	-3.997698	0.861396	-2.737629
H	-3.233769	2.347436	-2.197015
H	-2.350353	1.234473	-3.236506
H	3.165940	2.197562	1.209500
H	3.594994	2.707262	-0.432810
H	2.542733	3.713374	0.559917
H	-5.570153	-0.016654	1.877617
H	-6.391460	1.539287	1.734792
H	-4.771151	1.478504	2.433849

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	1.799503
S1	C15	1.762495
P2	O5	1.485166
P2	O4	1.604680
P2	N6	1.637371
P2	O3	1.622132
O3	C10	1.386219
O4	C13	1.442064
N6	H21	1.015567
N6	C7	1.469340
C7	C8	1.521900
C7	C9	1.519767
C7	H20	1.091693
C8	H24	1.090986
C8	H22	1.091133
C8	H23	1.092548
C9	H26	1.090368
C9	H25	1.090100
C9	H27	1.092712
C10	C14	1.381498
C10	C12	1.386371
C11	C17	1.497970
C11	C15	1.405958
C11	C12	1.388999
C12	H28	1.083510
C13	H29	1.089707
C13	C18	1.509558
C13	H30	1.091497
C14	C16	1.387356
C14	H31	1.082274
C15	C16	1.391680
C16	H32	1.080931
C17	H35	1.088916
C17	H34	1.092357
C17	H33	1.092641
C18	H36	1.090284
C18	H38	1.090965
C18	H37	1.090611
C19	H41	1.089062
C19	H40	1.089246
C19	H39	1.088798

Solvation input


CPCM Dielectric	-0.03624869Eh
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	-1528.84398691	Eh
Nuclear Repulsion	1819.75430346	Eh
Electronic Energy	-3348.59829037	Eh
One Electron Energy	-5716.08128737	Eh
Two Electron Energy	2367.48299700	Eh
Potential Energy	-3052.53157772	Eh
Kinetic Energy	1523.68759081	Eh
Virial Ratio	2.00338416
Dispersion correction	-0.019222074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.47743	-15.23077	0.24666
y	4.29199	-3.83410	0.45789
z	-0.85518	-0.17208	-1.02726
μ [Debye]			2.92668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84398691	Eh
Final Single Point Energy	-1528.86320898
CPCM Dielectric	-0.03624869	Eh
Nuclear Repulsion	1819.75430346	Eh
Dispersion correction	-0.019222074	Eh

Report data

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