Fenamiphos_CONF121_octanol

Title:	Fenamiphos_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383663
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_CONF121_octanol
S	-4.788988	-0.201810	-0.385965
P	2.171535	0.336640	0.722511
O	0.971081	1.104003	-0.069825
O	3.406922	1.022341	-0.019005
O	2.135859	0.492530	2.194317
N	2.101260	-1.211003	0.211792
C	2.133903	-1.682808	-1.172940
C	1.030400	-2.706918	-1.390453
C	3.503504	-2.247367	-1.523145
C	-0.348076	0.746956	-0.078446
C	-2.291720	-0.371156	0.828165
C	-0.937010	-0.049955	0.894290
C	4.053624	2.209010	0.480170
C	-1.105483	1.251170	-1.125733
C	-3.051405	0.122128	-0.240739
C	-2.450091	0.936344	-1.196171
C	-2.885454	-1.239250	1.894623
C	3.242737	3.462347	0.258876
C	-4.776988	-1.898789	-1.020107
H	1.937059	-0.823959	-1.818899
H	2.312708	-1.909478	0.913107
H	1.026813	-3.056816	-2.423528
H	1.173134	-3.577926	-0.746286
H	0.049155	-2.282566	-1.174648
H	4.285259	-1.497064	-1.399392
H	3.527798	-2.589138	-2.558878
H	3.749325	-3.100745	-0.886765
H	-0.361732	-0.422274	1.732535
H	4.293416	2.079885	1.537512
H	4.994812	2.262357	-0.065447
H	-0.646999	1.882582	-1.876041
H	-3.042916	1.327595	-2.012892
H	-3.878630	-0.898159	2.185240
H	-2.990855	-2.271420	1.552631
H	-2.253873	-1.257250	2.781901
H	3.846748	4.325081	0.543412
H	2.965220	3.582083	-0.788644
H	2.337507	3.483645	0.866385
H	-4.247772	-1.959031	-1.969553
H	-5.814898	-2.189535	-1.182331
H	-4.334299	-2.594539	-0.309495

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	1.773477
S1	C19	1.811634
P2	O5	1.480469
P2	O4	1.595686
P2	N6	1.631248
P2	O3	1.630255
O3	C10	1.366650
O4	C13	1.440688
N6	C7	1.463266
N6	H21	1.012137
C7	C9	1.522228
C7	H20	1.092535
C7	C8	1.521129
C8	H22	1.090727
C8	H23	1.092693
C8	H24	1.090637
C9	H25	1.090601
C9	H26	1.090936
C9	H27	1.092548
C10	C12	1.388570
C10	C14	1.387338
C11	C15	1.401073
C11	C12	1.393837
C11	C17	1.497812
C12	H28	1.082692
C13	H29	1.091854
C13	H30	1.089210
C13	C18	1.509093
C14	H31	1.082521
C14	C16	1.382768
C15	C16	1.391897
C16	H32	1.082383
C17	H34	1.092448
C17	H35	1.089257
C17	H33	1.089587
C18	H37	1.090253
C18	H36	1.090917
C18	H38	1.090395
C19	H41	1.088582
C19	H40	1.090003
C19	H39	1.088644

Solvation input


CPCM Dielectric	-0.02766654Eh
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	-1528.85185462	Eh
Nuclear Repulsion	1841.76069222	Eh
Electronic Energy	-3370.61254684	Eh
One Electron Energy	-5759.47353798	Eh
Two Electron Energy	2388.86099114	Eh
Potential Energy	-3052.54796275	Eh
Kinetic Energy	1523.69610813	Eh
Virial Ratio	2.00338371
Dispersion correction	-0.020261861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04638	-5.21230	0.83409
y	-11.01853	9.66424	-1.35430
z	-7.18265	5.63080	-1.55185
μ [Debye]			5.64831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85185462	Eh
Final Single Point Energy	-1528.87211648
CPCM Dielectric	-0.02766654	Eh
Nuclear Repulsion	1841.76069222	Eh
Dispersion correction	-0.020261861	Eh

Report data

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