Fenpropathrin_CONF8_water

Title:	Fenpropathrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419507
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF8_water
O	0.034268	1.962712	0.623027
O	0.842692	2.001412	-1.463222
O	-2.354456	-2.290278	-0.744922
N	-2.101381	4.018489	2.047126
C	2.970457	0.030130	-0.126396
C	3.628518	1.369753	-0.196046
C	2.219606	1.270177	0.376756
C	2.511222	-0.678069	-1.379811
C	3.375394	-0.964394	0.938501
C	4.698956	1.733588	0.810885
C	3.897585	2.036796	-1.525724
C	1.019907	1.776929	-0.291915
C	-1.215654	2.434836	0.164483
C	-2.205737	1.317016	-0.111645
C	-1.710234	3.316354	1.224547
C	-1.775878	0.004610	-0.244495
C	-3.547771	1.638850	-0.279148
C	-2.705787	-0.986563	-0.538378
C	-4.460462	0.637977	-0.570371
C	-4.049496	-0.679120	-0.695434
C	-1.244742	-2.835349	-0.145309
C	-0.986140	-2.673983	1.210355
C	-0.425313	-3.625461	-0.937915
C	0.111848	-3.313121	1.767843
C	0.661780	-4.269831	-0.363334
C	0.937565	-4.113346	0.987802
H	2.161460	1.339811	1.457253
H	2.200755	-0.023550	-2.188427
H	3.321797	-1.301969	-1.761230
H	1.672948	-1.340776	-1.153118
H	2.574882	-1.689424	1.099125
H	4.260740	-1.519836	0.621476
H	3.596038	-0.506807	1.900586
H	4.810666	2.818131	0.862217
H	4.482515	1.384009	1.818212
H	5.662953	1.317552	0.512221
H	3.867223	3.123052	-1.419892
H	4.904509	1.772678	-1.855713
H	3.214881	1.764387	-2.323995
H	-1.101001	3.048574	-0.735500
H	-0.734905	-0.262809	-0.122834
H	-3.886996	2.663106	-0.184366
H	-5.506215	0.884719	-0.694561
H	-4.761969	-1.462394	-0.919861
H	-1.632903	-2.065139	1.829850
H	-0.643363	-3.743122	-1.992050
H	0.316080	-3.189123	2.823291
H	1.297334	-4.891471	-0.980378
H	1.788490	-4.612218	1.431716

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.412611
O1	C12	1.357615
O2	C12	1.205719
O3	C18	1.365931
O3	C21	1.374083
N4	C15	1.150055
C5	C7	1.534489
C5	C8	1.511123
C5	C9	1.512302
C5	C6	1.494150
C6	C7	1.524156
C6	C10	1.513976
C6	C11	1.511750
C7	H27	1.084299
C7	C12	1.463966
C8	H29	1.091679
C8	H30	1.092371
C8	H28	1.085654
C9	H32	1.092180
C9	H31	1.091919
C9	H33	1.087969
C10	H34	1.091489
C10	H36	1.091593
C10	H35	1.088007
C11	H37	1.091822
C11	H38	1.092038
C11	H39	1.085140
C13	C15	1.464725
C13	C14	1.518563
C13	H40	1.095349
C14	C17	1.390212
C14	C16	1.387385
C16	H41	1.081637
C16	C18	1.390511
C17	H42	1.083124
C17	C19	1.385483
C18	C20	1.387351
C19	H43	1.081621
C19	C20	1.385380
C20	H44	1.082360
C21	C22	1.389510
C21	C23	1.387071
C22	C24	1.387396
C22	H45	1.082944
C23	C25	1.388210
C23	H46	1.082862
C24	H47	1.082154
C24	C26	1.389472
C25	H48	1.082178
C25	C26	1.387845
C26	H49	1.081668

Solvation input


CPCM Dielectric	-0.03156360Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68361833	Eh
Nuclear Repulsion	2321.27747950	Eh
Electronic Energy	-3453.96109782	Eh
One Electron Energy	-6151.11021515	Eh
Two Electron Energy	2697.14911733	Eh
Potential Energy	-2260.31211761	Eh
Kinetic Energy	1127.62849929	Eh
Virial Ratio	2.00448296
Dispersion correction	-0.027323788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.89124	-28.45703	1.43420
y	-5.89476	4.40071	-1.49405
z	-2.00376	1.82172	-0.18204
μ [Debye]			5.28441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68361833	Eh
Final Single Point Energy	-1132.71094211
CPCM Dielectric	-0.0315636	Eh
Nuclear Repulsion	2321.2774795	Eh
Dispersion correction	-0.027323788	Eh

Report data

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