Fenamiphos_CONF1_octanol

Title:	Fenamiphos_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383667
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_CONF1_octanol
S	-4.931674	-0.410360	0.201867
P	2.064782	0.293582	0.160834
O	0.775812	0.989712	-0.539569
O	3.199837	1.274891	-0.386257
O	1.993344	0.169958	1.634029
N	2.218098	-1.129735	-0.638544
C	2.977217	-2.260556	-0.094654
C	4.480858	-2.074336	-0.240596
C	2.499030	-3.536052	-0.768308
C	-0.533819	0.625930	-0.341092
C	-2.272745	-0.857591	0.446060
C	-0.926864	-0.548928	0.287627
C	3.645880	2.412810	0.374954
C	-1.491159	1.506966	-0.813876
C	-3.241647	0.036114	-0.034372
C	-2.836375	1.209249	-0.662144
C	-2.665992	-2.133116	1.127061
C	2.631269	3.529555	0.429527
C	-5.837267	0.974407	-0.505209
H	2.733029	-2.324735	0.967611
H	2.197601	-1.087392	-1.651066
H	5.018075	-2.934243	0.162505
H	4.762601	-1.965505	-1.290137
H	4.829294	-1.190256	0.295814
H	3.005655	-4.403788	-0.345056
H	2.709717	-3.520627	-1.840362
H	1.425668	-3.675807	-0.635847
H	-0.199923	-1.257659	0.660239
H	3.927635	2.092706	1.379823
H	4.552198	2.746267	-0.129368
H	-1.191996	2.425881	-1.302097
H	-3.560806	1.916125	-1.041921
H	-3.262504	-1.945509	2.023144
H	-3.264675	-2.772811	0.474213
H	-1.788850	-2.702806	1.430163
H	3.084634	4.389667	0.923880
H	2.322202	3.842556	-0.567963
H	1.743700	3.257235	1.001758
H	-5.627036	1.909882	0.011342
H	-6.892691	0.741554	-0.368713
H	-5.650663	1.087810	-1.572240

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	1.763899
S1	C19	1.799343
P2	O4	1.597068
P2	O5	1.480098
P2	N6	1.639616
P2	O3	1.623763
O3	C10	1.373632
O4	C13	1.439881
N6	H21	1.013614
N6	C7	1.466572
C7	C8	1.522141
C7	H20	1.091858
C7	C9	1.519659
C8	H24	1.091211
C8	H22	1.091115
C8	H23	1.092135
C9	H26	1.092670
C9	H25	1.090310
C9	H27	1.090497
C10	C14	1.384286
C10	C12	1.389267
C11	C12	1.389881
C11	C15	1.402959
C11	C17	1.498456
C12	H28	1.081472
C13	H29	1.091611
C13	C18	1.509812
C13	H30	1.089471
C14	C16	1.386097
C14	H31	1.082711
C15	C16	1.390895
C16	H32	1.081066
C17	H34	1.092631
C17	H35	1.088942
C17	H33	1.092697
C18	H38	1.090589
C18	H36	1.090742
C18	H37	1.090174
C19	H39	1.089098
C19	H40	1.089390
C19	H41	1.089145

Solvation input


CPCM Dielectric	-0.02940271Eh
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	-1528.85384181	Eh
Nuclear Repulsion	1816.35809097	Eh
Electronic Energy	-3345.21193278	Eh
One Electron Energy	-5709.18606969	Eh
Two Electron Energy	2363.97413691	Eh
Potential Energy	-3052.55819870	Eh
Kinetic Energy	1523.70435689	Eh
Virial Ratio	2.00337958
Dispersion correction	-0.018677324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56823	-8.31441	0.25382
y	-5.27633	5.48754	0.21121
z	-1.65615	0.11547	-1.54068
μ [Debye]			4.00503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85384181	Eh
Final Single Point Energy	-1528.87251913
CPCM Dielectric	-0.02940271	Eh
Nuclear Repulsion	1816.35809097	Eh
Dispersion correction	-0.018677324	Eh

Report data

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