Fenamiphos_CONF323_octanol

Title:	Fenamiphos_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383629
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_CONF323_octanol
S	-4.847304	-0.517699	0.119249
P	2.154655	0.377452	0.179404
O	0.829255	1.070879	-0.449571
O	3.247146	1.409553	-0.365971
O	2.161549	0.208284	1.651673
N	2.322840	-0.994838	-0.685825
C	3.076333	-2.163968	-0.228632
C	3.839869	-2.760746	-1.399325
C	2.163459	-3.187838	0.431111
C	-0.471645	0.666713	-0.280451
C	-2.184281	-0.862847	0.474269
C	-0.844755	-0.508887	0.357882
C	3.682451	2.535751	0.418286
C	-1.442216	1.507588	-0.798109
C	-3.166394	-0.012577	-0.055752
C	-2.780565	1.166360	-0.685228
C	-2.557347	-2.140401	1.162728
C	2.601330	3.563524	0.658860
C	-5.771079	0.809264	-0.670171
H	3.803085	-1.821126	0.511778
H	1.886105	-1.065743	-1.595138
H	4.509370	-2.028532	-1.851892
H	4.441115	-3.609247	-1.071654
H	3.155919	-3.120135	-2.171989
H	2.735857	-4.050017	0.777737
H	1.406068	-3.548061	-0.268304
H	1.653462	-2.760637	1.295525
H	-0.106531	-1.183019	0.771463
H	4.098735	2.182274	1.363848
H	4.498721	2.972677	-0.155823
H	-1.158802	2.427825	-1.293136
H	-3.515482	1.841791	-1.100457
H	-3.111875	-2.809589	0.500452
H	-1.672656	-2.675763	1.504434
H	-3.190154	-1.959410	2.034985
H	3.046469	4.428177	1.153260
H	2.154881	3.908132	-0.274221
H	1.809976	3.191181	1.309964
H	-5.626037	1.765760	-0.169999
H	-6.822043	0.536353	-0.581117
H	-5.533821	0.902650	-1.729028

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	1.763868
S1	C19	1.799271
P2	O5	1.481972
P2	O4	1.598813
P2	N6	1.630977
P2	O3	1.622694
O3	C10	1.372695
O4	C13	1.439747
N6	C7	1.464118
N6	H21	1.011244
C7	H20	1.092665
C7	C9	1.522140
C7	C8	1.519754
C8	H22	1.090498
C8	H23	1.090330
C8	H24	1.092684
C9	H27	1.090784
C9	H25	1.091394
C9	H26	1.092055
C10	C14	1.384575
C10	C12	1.388782
C11	C12	1.390383
C11	C15	1.403007
C11	C17	1.498432
C12	H28	1.081886
C13	H29	1.091937
C13	C18	1.510965
C13	H30	1.089405
C14	C16	1.385769
C14	H31	1.082687
C15	C16	1.391042
C16	H32	1.081076
C17	H33	1.092668
C17	H34	1.089061
C17	H35	1.092719
C18	H36	1.090965
C18	H38	1.090329
C18	H37	1.090280
C19	H40	1.089466
C19	H39	1.089079
C19	H41	1.089124

Solvation input


CPCM Dielectric	-0.02963219Eh
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	-1528.85266217	Eh
Nuclear Repulsion	1819.92659434	Eh
Electronic Energy	-3348.77925651	Eh
One Electron Energy	-5716.18777026	Eh
Two Electron Energy	2367.40851375	Eh
Potential Energy	-3052.54220890	Eh
Kinetic Energy	1523.68954673	Eh
Virial Ratio	2.00338856
Dispersion correction	-0.018987844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.87492	-5.99789	-0.12297
y	-6.42586	6.52600	0.10014
z	-1.43792	-0.16534	-1.60326
μ [Debye]			4.09506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85266217	Eh
Final Single Point Energy	-1528.87165001
CPCM Dielectric	-0.02963219	Eh
Nuclear Repulsion	1819.92659434	Eh
Dispersion correction	-0.018987844	Eh

Report data

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