Fenamiphos_CONF7_octanol

Title:	Fenamiphos_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383585
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_CONF7_octanol
S	-5.127637	0.381969	0.408335
P	1.916823	-0.065300	0.170737
O	0.634613	-0.228911	-0.814197
O	1.988583	1.529177	0.229606
O	1.785423	-0.770266	1.465978
N	3.197269	-0.545131	-0.731544
C	3.686444	-1.928448	-0.743239
C	5.135379	-1.926022	-1.201590
C	2.826081	-2.842998	-1.603210
C	-0.687078	-0.063497	-0.486389
C	-2.488720	0.681006	0.942841
C	-1.130022	0.545888	0.680246
C	2.688425	2.208196	1.291465
C	-1.606800	-0.538159	-1.406234
C	-3.419149	0.192603	0.013212
C	-2.963301	-0.407360	-1.155997
C	-2.936745	1.343581	2.209945
C	4.189356	2.070341	1.201208
C	-5.968716	-0.391675	-0.980647
H	3.655371	-2.284412	0.288217
H	3.365416	-0.032899	-1.589970
H	5.546769	-2.935174	-1.168882
H	5.225844	-1.565866	-2.229240
H	5.751027	-1.290938	-0.563572
H	1.799137	-2.889402	-1.238121
H	3.220637	-3.860335	-1.597451
H	2.802140	-2.499548	-2.639669
H	-0.436520	0.934554	1.414219
H	2.394008	3.252252	1.193609
H	2.323253	1.852399	2.256910
H	-1.268944	-1.010699	-2.319937
H	-3.655839	-0.787929	-1.893810
H	-3.541000	2.231634	2.009549
H	-3.545838	0.674877	2.822659
H	-2.085098	1.656094	2.812555
H	4.525527	1.050625	1.388903
H	4.565033	2.387649	0.228159
H	4.644244	2.710209	1.958781
H	-5.718899	-1.447530	-1.076160
H	-5.773497	0.123217	-1.920378
H	-7.034149	-0.313598	-0.767176

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	1.763778
S1	C19	1.798669
P2	O4	1.597176
P2	N6	1.638258
P2	O3	1.625093
P2	O5	1.480504
O3	C10	1.371746
O4	C13	1.441662
N6	C7	1.467309
N6	H21	1.013682
C7	H20	1.091594
C7	C8	1.519705
C7	C9	1.521899
C8	H22	1.090275
C8	H23	1.092685
C8	H24	1.090606
C9	H25	1.090897
C9	H26	1.091184
C9	H27	1.092144
C10	C14	1.384669
C10	C12	1.388736
C11	C12	1.390422
C11	C15	1.403013
C11	C17	1.498427
C12	H28	1.081999
C13	C18	1.509948
C13	H30	1.091799
C13	H29	1.089179
C14	C16	1.385576
C14	H31	1.082725
C15	C16	1.390972
C16	H32	1.081115
C17	H35	1.089085
C17	H33	1.092667
C17	H34	1.092510
C18	H36	1.089982
C18	H38	1.090995
C18	H37	1.090249
C19	H40	1.089183
C19	H41	1.089410
C19	H39	1.089202

Solvation input


CPCM Dielectric	-0.03020259Eh
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	-1528.85394860	Eh
Nuclear Repulsion	1804.97091488	Eh
Electronic Energy	-3333.82486348	Eh
One Electron Energy	-5686.50572710	Eh
Two Electron Energy	2352.68086363	Eh
Potential Energy	-3052.54926320	Eh
Kinetic Energy	1523.69531461	Eh
Virial Ratio	2.00338561
Dispersion correction	-0.018478609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.56286	-13.76122	0.80165
y	-3.37119	3.83829	0.46709
z	-2.93031	1.41238	-1.51793
μ [Debye]			4.52193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8539486	Eh
Final Single Point Energy	-1528.87242721
CPCM Dielectric	-0.03020259	Eh
Nuclear Repulsion	1804.97091488	Eh
Dispersion correction	-0.018478609	Eh

Report data

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