Fenamiphos_CONF77_octanol

Title:	Fenamiphos_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383579
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_CONF77_octanol
S	-4.887146	-0.606051	-0.009656
P	2.050414	0.559401	0.735227
O	0.865014	0.738565	-0.366126
O	3.256941	1.153603	-0.117776
O	1.777924	1.223056	2.029154
N	2.317739	-1.046293	0.846319
C	2.642046	-1.945490	-0.261624
C	1.863250	-3.242436	-0.103322
C	4.140720	-2.195540	-0.348704
C	-0.449117	0.390635	-0.185716
C	-2.650072	0.363739	-1.195442
C	-1.298315	0.668618	-1.249691
C	3.310208	2.545196	-0.490671
C	-0.952151	-0.205694	0.958823
C	-3.160743	-0.241330	-0.034588
C	-2.303789	-0.518914	1.021980
C	-3.540495	0.679572	-2.357635
C	4.743628	3.006614	-0.428039
C	-5.143892	-1.301764	1.631028
H	2.313065	-1.461923	-1.184225
H	2.578931	-1.379599	1.765843
H	2.069694	-3.920434	-0.932071
H	2.140542	-3.755304	0.820903
H	0.788723	-3.057704	-0.078030
H	4.376413	-2.854899	-1.185013
H	4.508656	-2.671059	0.563439
H	4.691979	-1.265981	-0.490773
H	-0.894071	1.135680	-2.140347
H	2.909353	2.643763	-1.500906
H	2.689250	3.147212	0.176890
H	-0.329561	-0.439313	1.810833
H	-2.668725	-0.984964	1.926462
H	-2.982027	1.151702	-3.164543
H	-4.009222	-0.220053	-2.763678
H	-4.347688	1.358698	-2.072825
H	4.802081	4.050304	-0.738317
H	5.139554	2.935664	0.585480
H	5.382450	2.424906	-1.093505
H	-4.892556	-0.593809	2.419575
H	-4.594895	-2.231067	1.775434
H	-6.208606	-1.522049	1.699178

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	1.764684
S1	C19	1.800494
P2	O5	1.479505
P2	N6	1.631581
P2	O4	1.592607
P2	O3	1.627959
O3	C10	1.371329
O4	C13	1.441672
N6	C7	1.463307
N6	H21	1.012343
C7	C8	1.521069
C7	C9	1.521884
C7	H20	1.092364
C8	H23	1.092756
C8	H22	1.090470
C8	H24	1.090584
C9	H27	1.090023
C9	H25	1.090742
C9	H26	1.092474
C10	C12	1.389408
C10	C14	1.385143
C11	C12	1.386774
C11	C17	1.497764
C11	C15	1.405160
C12	H28	1.083895
C13	C18	1.507157
C13	H29	1.091318
C13	H30	1.092543
C14	C16	1.388892
C14	H31	1.080795
C15	C16	1.388438
C16	H32	1.080957
C17	H34	1.092658
C17	H33	1.088987
C17	H35	1.092652
C18	H37	1.090418
C18	H36	1.090403
C18	H38	1.090561
C19	H41	1.089397
C19	H39	1.089117
C19	H40	1.088970

Solvation input


CPCM Dielectric	-0.02957747Eh
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	-1528.85628350	Eh
Nuclear Repulsion	1810.10184686	Eh
Electronic Energy	-3338.95813037	Eh
One Electron Energy	-5696.41238864	Eh
Two Electron Energy	2357.45425827	Eh
Potential Energy	-3052.55620766	Eh
Kinetic Energy	1523.69992416	Eh
Virial Ratio	2.00338410
Dispersion correction	-0.018464352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15165	-9.66851	0.48314
y	-7.58746	6.40496	-1.18250
z	-5.40985	4.56617	-0.84368
μ [Debye]			3.89113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8562835	Eh
Final Single Point Energy	-1528.87474786
CPCM Dielectric	-0.02957747	Eh
Nuclear Repulsion	1810.10184686	Eh
Dispersion correction	-0.018464352	Eh

Report data

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