Fenamiphos_CONF529_octanol

Title:	Fenamiphos_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383605
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_CONF529_octanol
S	-4.861023	0.917548	0.246361
P	2.101191	0.092550	0.805007
O	0.762799	-0.833940	0.815945
O	1.792065	0.921999	-0.523040
O	2.315308	0.884542	2.037575
N	3.324004	-0.936421	0.476704
C	3.420101	-1.823185	-0.684865
C	2.993996	-3.242942	-0.341663
C	4.837615	-1.783610	-1.233491
C	-0.522764	-0.376460	0.698118
C	-2.773133	-0.903427	-0.025556
C	-1.435478	-1.252393	0.128580
C	2.599513	2.058665	-0.885575
C	-0.930063	0.873096	1.142098
C	-3.178756	0.374812	0.385226
C	-2.255878	1.235895	0.969217
C	-3.721911	-1.887785	-0.636589
C	1.700423	3.139187	-1.427585
C	-4.965572	1.271059	-1.527277
H	2.746059	-1.432147	-1.450272
H	3.901139	-1.196091	1.266849
H	3.638349	-3.669076	0.430679
H	1.966013	-3.276071	0.019878
H	3.059227	-3.887445	-1.219572
H	5.553735	-2.157038	-0.497649
H	5.129221	-0.768340	-1.504070
H	4.923675	-2.407499	-2.123951
H	-1.096801	-2.229969	-0.194674
H	3.157133	2.426996	-0.021720
H	3.322945	1.735187	-1.635829
H	-0.248170	1.561667	1.622572
H	-2.576883	2.215084	1.300195
H	-3.325021	-2.900611	-0.580009
H	-4.692409	-1.871106	-0.141368
H	-3.897374	-1.668730	-1.692042
H	0.991085	3.481762	-0.673651
H	2.306222	3.993609	-1.731118
H	1.143827	2.798038	-2.301023
H	-4.231404	2.018586	-1.822731
H	-5.961958	1.669764	-1.717204
H	-4.836772	0.373988	-2.130297

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	1.773096
S1	C19	1.811544
P2	N6	1.631513
P2	O5	1.480649
P2	O4	1.596012
P2	O3	1.627820
O3	C10	1.369614
O4	C13	1.440630
N6	H21	1.012345
N6	C7	1.464523
C7	C9	1.520494
C7	H20	1.092287
C7	C8	1.521533
C8	H22	1.092380
C8	H23	1.090210
C8	H24	1.091038
C9	H25	1.092584
C9	H27	1.090671
C9	H26	1.090422
C10	C12	1.387328
C10	C14	1.387228
C11	C15	1.402557
C11	C12	1.390991
C11	C17	1.497498
C12	H28	1.083905
C13	H29	1.092178
C13	H30	1.091271
C13	C18	1.506541
C14	H31	1.081648
C14	C16	1.385387
C15	C16	1.390760
C16	H32	1.082313
C17	H34	1.089674
C17	H33	1.089284
C17	H35	1.092132
C18	H38	1.090447
C18	H37	1.090487
C18	H36	1.090383
C19	H39	1.088619
C19	H40	1.089873
C19	H41	1.088558

Solvation input


CPCM Dielectric	-0.02907549Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85311529	Eh
Nuclear Repulsion	1818.37653607	Eh
Electronic Energy	-3347.22965136	Eh
One Electron Energy	-5712.79141265	Eh
Two Electron Energy	2365.56176129	Eh
Potential Energy	-3052.55675819	Eh
Kinetic Energy	1523.70364290	Eh
Virial Ratio	2.00337958
Dispersion correction	-0.019249753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.04171	-7.97323	1.06848
y	-5.07719	4.27044	-0.80675
z	-17.65685	15.06763	-2.58923
μ [Debye]			7.40907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85311529	Eh
Final Single Point Energy	-1528.87236504
CPCM Dielectric	-0.02907549	Eh
Nuclear Repulsion	1818.37653607	Eh
Dispersion correction	-0.019249753	Eh

Report data

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