Fenamiphos_CONF315_octanol

Title:	Fenamiphos_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383631
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_CONF315_octanol
S	-4.968116	0.645739	0.781628
P	2.056986	0.134272	0.107468
O	0.692890	-0.498309	-0.515255
O	2.105995	1.487001	-0.738236
O	2.043400	0.251697	1.582589
N	3.269774	-0.791293	-0.486699
C	3.792976	-1.972347	0.209524
C	5.185402	-2.266538	-0.321902
C	2.874688	-3.179813	0.077072
C	-0.592245	-0.181693	-0.170497
C	-2.900501	-0.919458	-0.226518
C	-1.552719	-1.132077	-0.491100
C	3.149044	2.455404	-0.505937
C	-0.961809	1.006582	0.442313
C	-3.279325	0.290970	0.373282
C	-2.305824	1.225818	0.705222
C	-3.897431	-1.972551	-0.596970
C	2.706812	3.517723	0.469654
C	-5.638067	1.077285	-0.845363
H	3.876557	-1.708660	1.265352
H	3.348499	-0.835684	-1.496412
H	5.844352	-1.405666	-0.205410
H	5.628729	-3.105691	0.214986
H	5.155036	-2.532169	-1.381658
H	1.896063	-2.992569	0.521553
H	3.302721	-4.046242	0.583544
H	2.724228	-3.446776	-0.971538
H	-1.239521	-2.060588	-0.953963
H	4.061482	1.961499	-0.161456
H	3.366392	2.890201	-1.481339
H	-0.245068	1.772848	0.703887
H	-2.599317	2.155859	1.174957
H	-4.654851	-2.100573	0.177140
H	-4.425484	-1.710575	-1.517357
H	-3.411175	-2.933248	-0.765138
H	3.493000	4.268486	0.561287
H	1.804144	4.023981	0.126285
H	2.522379	3.105780	1.461489
H	-5.601056	0.238296	-1.538893
H	-5.110032	1.928127	-1.272295
H	-6.682771	1.352888	-0.701229

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	1.773308
S1	C19	1.811675
P2	N6	1.637241
P2	O5	1.479850
P2	O4	1.596087
P2	O3	1.627483
O3	C10	1.367726
O4	C13	1.442123
N6	H21	1.013750
N6	C7	1.467432
C7	C9	1.522751
C7	H20	1.091462
C7	C8	1.519148
C8	H24	1.092961
C8	H22	1.090361
C8	H23	1.090397
C9	H25	1.091023
C9	H26	1.091066
C9	H27	1.092470
C10	C12	1.388714
C10	C14	1.387123
C11	C15	1.402998
C11	C12	1.389866
C11	C17	1.496699
C12	H28	1.083729
C13	H30	1.089815
C13	H29	1.093230
C13	C18	1.508598
C14	C16	1.386925
C14	H31	1.081343
C15	C16	1.389903
C16	H32	1.082481
C17	H35	1.089800
C17	H34	1.092970
C17	H33	1.090560
C18	H36	1.090932
C18	H38	1.089701
C18	H37	1.090417
C19	H40	1.088588
C19	H41	1.090017
C19	H39	1.089154

Solvation input


CPCM Dielectric	-0.02961909Eh
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	-1528.85223444	Eh
Nuclear Repulsion	1799.43059887	Eh
Electronic Energy	-3328.28283331	Eh
One Electron Energy	-5675.23434686	Eh
Two Electron Energy	2346.95151355	Eh
Potential Energy	-3052.54752081	Eh
Kinetic Energy	1523.69528637	Eh
Virial Ratio	2.00338450
Dispersion correction	-0.018696009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.65582	-9.46485	1.19098
y	-5.23053	5.02511	-0.20542
z	-6.11044	3.78640	-2.32404
μ [Debye]			6.65824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85223444	Eh
Final Single Point Energy	-1528.87093045
CPCM Dielectric	-0.02961909	Eh
Nuclear Repulsion	1799.43059887	Eh
Dispersion correction	-0.018696009	Eh

Report data

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