Fenamiphos_CONF474_octanol

Title:	Fenamiphos_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383610
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_CONF474_octanol
S	-4.545826	-1.013037	-0.227383
P	2.009231	0.786309	0.769585
O	0.774966	1.563798	0.038644
O	3.169256	1.846975	0.507041
O	1.812344	0.553840	2.217360
N	2.272570	-0.576152	-0.100090
C	2.356974	-1.921118	0.477633
C	3.367496	-2.739849	-0.308690
C	0.992450	-2.593594	0.519345
C	-0.466615	0.963555	0.018024
C	-2.137303	-0.272333	-1.213797
C	-0.887225	0.327050	-1.139878
C	3.962040	1.918886	-0.689390
C	-1.290537	1.013597	1.127162
C	-2.973890	-0.228535	-0.085421
C	-2.542936	0.418683	1.068326
C	-2.571147	-0.955071	-2.474423
C	3.239804	2.574193	-1.842296
C	-5.302364	-0.733344	1.381257
H	2.725128	-1.811866	1.498857
H	2.120968	-0.549462	-1.100880
H	3.469689	-3.737111	0.120587
H	3.055321	-2.858965	-1.349113
H	4.351223	-2.268930	-0.301359
H	0.281694	-2.006945	1.103530
H	1.060910	-3.583145	0.974753
H	0.584902	-2.717755	-0.486474
H	-0.234356	0.301363	-2.004600
H	4.838408	2.502878	-0.410024
H	4.307889	0.918875	-0.961997
H	-0.975927	1.521536	2.029452
H	-3.172529	0.469284	1.945641
H	-2.774206	-2.016082	-2.310142
H	-3.485225	-0.514389	-2.879468
H	-1.803092	-0.883006	-3.243160
H	2.416379	1.967302	-2.220008
H	2.850507	3.554653	-1.566109
H	3.943563	2.715055	-2.663930
H	-5.445575	0.326082	1.589360
H	-4.737658	-1.198177	2.188194
H	-6.282828	-1.205933	1.337109

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	1.799528
S1	C15	1.762549
P2	O3	1.631617
P2	O5	1.479479
P2	O4	1.593612
P2	N6	1.637676
O3	C10	1.379217
O4	C13	1.437054
N6	H21	1.012559
N6	C7	1.466227
C7	H20	1.091042
C7	C9	1.521805
C7	C8	1.519796
C8	H22	1.090529
C8	H23	1.092759
C8	H24	1.090659
C9	H26	1.091464
C9	H25	1.091148
C9	H27	1.092329
C10	C12	1.386646
C10	C14	1.382584
C11	C12	1.388315
C11	C15	1.405357
C11	C17	1.497842
C12	H28	1.083809
C13	H30	1.092679
C13	H29	1.089547
C13	C18	1.510048
C14	C16	1.387764
C14	H31	1.082178
C15	C16	1.391310
C16	H32	1.081032
C17	H35	1.089063
C17	H34	1.092612
C17	H33	1.092687
C18	H38	1.090963
C18	H37	1.090474
C18	H36	1.090418
C19	H40	1.089087
C19	H41	1.089311
C19	H39	1.089128

Solvation input


CPCM Dielectric	-0.03636257Eh
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	-1528.85320223	Eh
Nuclear Repulsion	1850.90363748	Eh
Electronic Energy	-3379.75683971	Eh
One Electron Energy	-5777.74204247	Eh
Two Electron Energy	2397.98520277	Eh
Potential Energy	-3052.54689676	Eh
Kinetic Energy	1523.69369453	Eh
Virial Ratio	2.00338618
Dispersion correction	-0.020546808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31913	-5.22755	0.09159
y	-11.61478	10.63799	-0.97679
z	-9.63250	7.40148	-2.23102
μ [Debye]			6.19487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85320223	Eh
Final Single Point Energy	-1528.87374904
CPCM Dielectric	-0.03636257	Eh
Nuclear Repulsion	1850.90363748	Eh
Dispersion correction	-0.020546808	Eh

Report data

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