Fenpropathrin_CONF827_water

Title:	Fenpropathrin_CONF827_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419504
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_CONF827_water
O	0.450477	2.535934	0.080210
O	0.457594	2.721294	-2.140678
O	-1.621030	-2.087836	1.213792
N	-1.710446	3.380030	2.430245
C	3.478226	2.485027	0.124884
C	3.250387	1.178054	-0.574035
C	2.533420	2.439969	-1.064577
C	3.006644	2.707242	1.545198
C	4.764311	3.246636	-0.122929
C	4.295475	0.611638	-1.508591
C	2.468675	0.069911	0.093577
C	1.071105	2.576103	-1.107926
C	-0.974524	2.570214	0.058170
C	-1.566103	1.217998	-0.255502
C	-1.368721	3.017617	1.393752
C	-1.317232	0.147783	0.594610
C	-2.325450	1.043517	-1.403288
C	-1.846767	-1.098928	0.298487
C	-2.845493	-0.210930	-1.688639
C	-2.613424	-1.287042	-0.846608
C	-1.587957	-3.402167	0.807875
C	-0.730274	-3.821235	-0.200979
C	-2.390445	-4.306502	1.486439
C	-0.683652	-5.168489	-0.528706
C	-2.326045	-5.653341	1.155088
C	-1.476937	-6.088177	0.146796
H	2.954240	2.836402	-1.982780
H	2.172703	2.088968	1.861131
H	3.834942	2.498213	2.225421
H	2.723312	3.750147	1.696709
H	5.088593	3.226850	-1.161422
H	4.635977	4.294586	0.154616
H	5.573559	2.842957	0.488644
H	3.833449	-0.089287	-2.206326
H	4.804863	1.368793	-2.101204
H	5.052643	0.061185	-0.946074
H	1.954636	-0.536716	-0.654589
H	3.158092	-0.589363	0.625770
H	1.724984	0.401818	0.812218
H	-1.341316	3.318683	-0.650937
H	-0.722963	0.274427	1.492763
H	-2.513814	1.878029	-2.065854
H	-3.443987	-0.355262	-2.578030
H	-3.038226	-2.254838	-1.079580
H	-0.101062	-3.108769	-0.721228
H	-3.052049	-3.960853	2.270814
H	-0.015874	-5.500335	-1.312947
H	-2.948207	-6.361640	1.687256
H	-1.430269	-7.138017	-0.110185

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	1.341067
O1	C13	1.425584
O2	C12	1.209981
O3	C18	1.366265
O3	C21	1.375983
N4	C15	1.149973
C5	C8	1.512964
C5	C9	1.515082
C5	C6	1.499526
C5	C7	1.519706
C6	C11	1.511542
C6	C10	1.512095
C6	C7	1.532026
C7	H27	1.085055
C7	C12	1.469278
C8	H29	1.092005
C8	H30	1.091276
C8	H28	1.085142
C9	H31	1.088126
C9	H32	1.091650
C9	H33	1.091724
C10	H35	1.088095
C10	H36	1.092121
C10	H34	1.091603
C11	H37	1.091781
C11	H38	1.092322
C11	H39	1.086132
C13	C14	1.508921
C13	C15	1.462648
C13	H40	1.094338
C14	C16	1.389240
C14	C17	1.387251
C16	C18	1.386501
C16	H41	1.084377
C17	H42	1.082074
C17	C19	1.387626
C18	C20	1.390824
C19	H43	1.081685
C19	C20	1.385961
C20	H44	1.082295
C21	C23	1.386455
C21	C22	1.388893
C22	H45	1.083593
C22	C24	1.387325
C23	C25	1.388494
C23	H46	1.082791
C24	C26	1.389759
C24	H47	1.082166
C25	H48	1.082578
C25	C26	1.388063
C26	H49	1.081842

Solvation input


CPCM Dielectric	-0.03444525Eh
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	-1132.68087163	Eh
Nuclear Repulsion	2258.23036587	Eh
Electronic Energy	-3390.91123749	Eh
One Electron Energy	-6025.16732609	Eh
Two Electron Energy	2634.25608860	Eh
Potential Energy	-2260.32244802	Eh
Kinetic Energy	1127.64157639	Eh
Virial Ratio	2.00446888
Dispersion correction	-0.025799121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.87682	-25.78568	1.09114
y	-1.18349	-0.39957	-1.58306
z	-3.80765	2.59953	-1.20812
μ [Debye]			5.77174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68087163	Eh
Final Single Point Energy	-1132.70667075
CPCM Dielectric	-0.03444525	Eh
Nuclear Repulsion	2258.23036587	Eh
Dispersion correction	-0.025799121	Eh

Report data

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