Fenpropathrin_CONF182_water

Title:	Fenpropathrin_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419658
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_CONF182_water
O	0.199983	2.639102	0.511268
O	0.693628	2.051337	-1.583454
O	-1.738532	-1.943046	1.339622
N	-2.361980	3.910032	2.139497
C	3.217575	0.775070	-0.131271
C	3.691066	2.084237	-0.676515
C	2.396769	2.044771	0.125541
C	2.687703	-0.304708	-1.046084
C	3.884897	0.172624	1.085434
C	4.839453	2.805314	-0.002821
C	3.689505	2.357297	-2.163268
C	1.061992	2.230621	-0.448455
C	-1.164227	2.731993	0.136745
C	-1.801539	1.381660	-0.102533
C	-1.819877	3.396619	1.264509
C	-1.473138	0.307862	0.715666
C	-2.709525	1.226970	-1.138177
C	-2.061777	-0.923890	0.483352
C	-3.301440	-0.011181	-1.348335
C	-2.981999	-1.093509	-0.545221
C	-1.476203	-3.189859	0.823326
C	-0.712911	-3.361470	-0.325221
C	-1.958724	-4.283221	1.527257
C	-0.444594	-4.647544	-0.771611
C	-1.671600	-5.563697	1.075127
C	-0.921727	-5.752124	-0.077735
H	2.477473	2.424463	1.138090
H	3.510358	-0.954668	-1.350476
H	1.962469	-0.926072	-0.515824
H	2.208401	0.055002	-1.951296
H	4.171137	0.909242	1.832866
H	3.211842	-0.536742	1.570190
H	4.783833	-0.374395	0.794044
H	5.795092	2.386587	-0.324363
H	4.833220	3.860562	-0.281911
H	4.804125	2.760202	1.083762
H	3.532525	3.420386	-2.354036
H	4.667746	2.097057	-2.572436
H	2.945932	1.807620	-2.730731
H	-1.297514	3.370757	-0.742506
H	-0.763285	0.414184	1.527157
H	-2.953138	2.064932	-1.778606
H	-4.015599	-0.137437	-2.150776
H	-3.448157	-2.055202	-0.717926
H	-0.324083	-2.507187	-0.865936
H	-2.549458	-4.133249	2.422042
H	0.147848	-4.783121	-1.666959
H	-2.046847	-6.416807	1.624918
H	-0.707938	-6.751735	-0.431648

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	C12	1.353139
O1	C13	1.417732
O2	C12	1.206672
O3	C18	1.369805
O3	C21	1.374744
N4	C15	1.150249
C5	C9	1.512822
C5	C7	1.533563
C5	C8	1.511148
C5	C6	1.495126
C6	C11	1.511621
C6	C10	1.514136
C6	C7	1.523173
C7	H27	1.084405
C7	C12	1.464801
C8	H28	1.091725
C8	H29	1.092352
C8	H30	1.085601
C9	H31	1.087747
C9	H33	1.091890
C9	H32	1.091417
C10	H34	1.091773
C10	H36	1.088093
C10	H35	1.091549
C11	H38	1.091833
C11	H37	1.091418
C11	H39	1.084924
C13	C14	1.512223
C13	C15	1.464055
C13	H40	1.094928
C14	C16	1.389366
C14	C17	1.385975
C16	C18	1.384803
C16	H41	1.083380
C17	H42	1.082440
C17	C19	1.388361
C18	C20	1.390518
C19	H43	1.081608
C19	C20	1.385088
C20	H44	1.082582
C21	C23	1.387006
C21	C22	1.389685
C22	H45	1.083217
C22	C24	1.387532
C23	C25	1.387977
C23	H46	1.082635
C24	C26	1.388962
C24	H47	1.082135
C25	H48	1.082071
C25	C26	1.388130
C26	H49	1.081750

Solvation input


CPCM Dielectric	-0.03404021Eh
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	-1132.68375173	Eh
Nuclear Repulsion	2261.28707181	Eh
Electronic Energy	-3393.97082354	Eh
One Electron Energy	-6031.55600161	Eh
Two Electron Energy	2637.58517807	Eh
Potential Energy	-2260.33670297	Eh
Kinetic Energy	1127.65295124	Eh
Virial Ratio	2.00446130
Dispersion correction	-0.024947880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.24012	-27.84512	1.39501
y	-3.89437	2.53797	-1.35639
z	-8.35258	7.09839	-1.25419
μ [Debye]			5.88405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68375173	Eh
Final Single Point Energy	-1132.70869961
CPCM Dielectric	-0.03404021	Eh
Nuclear Repulsion	2261.28707181	Eh
Dispersion correction	-0.024947880	Eh

Report data

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