Fenpropathrin_CONF544_water

Title:	Fenpropathrin_CONF544_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459601
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF544_water
O	0.032818	2.422026	-1.360029
O	0.549100	2.710463	0.789875
O	-0.531301	-2.323286	-0.135758
N	-2.173871	4.574010	0.089207
C	3.557005	2.519036	-0.068861
C	3.121916	1.096376	-0.226651
C	2.273662	2.228278	-0.828325
C	3.543998	3.189113	1.286330
C	4.692560	3.049533	-0.918393
C	3.806490	0.189795	-1.224303
C	2.611015	0.308472	0.957572
C	0.920890	2.487741	-0.335624
C	-1.337271	2.356178	-1.018005
C	-1.679314	1.108234	-0.226105
C	-1.780594	3.590185	-0.358551
C	-1.002830	-0.066407	-0.532549
C	-2.672419	1.103960	0.743084
C	-1.295964	-1.229813	0.161904
C	-2.968533	-0.074667	1.414041
C	-2.281987	-1.246197	1.140883
C	-1.085141	-3.579582	-0.050065
C	-0.384110	-4.547684	0.651224
C	-2.276358	-3.885534	-0.695294
C	-0.880960	-5.843487	0.700841
C	-2.766251	-5.181449	-0.628636
C	-2.073021	-6.164100	0.066871
H	2.350752	2.304829	-1.907358
H	2.823824	2.786542	1.990983
H	4.531762	3.088296	1.740421
H	3.344327	4.256879	1.182004
H	4.656791	4.139981	-0.951007
H	5.655812	2.765075	-0.490354
H	4.666415	2.695278	-1.946976
H	4.708946	-0.242940	-0.787242
H	3.146096	-0.635866	-1.495427
H	4.090551	0.693171	-2.145865
H	3.453824	-0.158134	1.471409
H	2.066253	0.890773	1.694966
H	1.951335	-0.494443	0.621638
H	-1.858956	2.324839	-1.978751
H	-0.237968	-0.094637	-1.298954
H	-3.215420	2.006373	0.991824
H	-3.736158	-0.075881	2.176167
H	-2.510260	-2.149458	1.691480
H	0.542816	-4.291650	1.148464
H	-2.814378	-3.126676	-1.249766
H	-0.333671	-6.601529	1.245397
H	-3.692949	-5.424042	-1.131867
H	-2.458651	-7.173754	0.110777

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	1.357349
O1	C13	1.413669
O2	C12	1.206060
O3	C21	1.375631
O3	C18	1.367112
N4	C15	1.150246
C5	C8	1.511858
C5	C9	1.514139
C5	C6	1.496049
C5	C7	1.519307
C6	C11	1.511356
C6	C10	1.511900
C6	C7	1.537123
C7	H27	1.084488
C7	C12	1.462897
C8	H30	1.091273
C8	H29	1.091806
C8	H28	1.085011
C9	H33	1.088193
C9	H32	1.091782
C9	H31	1.091522
C10	H36	1.087821
C10	H34	1.092112
C10	H35	1.091487
C11	H38	1.086089
C11	H37	1.091823
C11	H39	1.092109
C13	C14	1.517057
C13	C15	1.467715
C13	H40	1.093696
C14	C16	1.389719
C14	C17	1.387661
C16	H41	1.083138
C16	C18	1.386256
C17	C19	1.388174
C17	H42	1.082160
C18	C20	1.389572
C19	C20	1.385079
C19	H43	1.081705
C20	H44	1.082195
C21	C23	1.388857
C21	C22	1.385811
C22	C24	1.388678
C22	H45	1.082586
C23	C25	1.387023
C23	H46	1.082945
C24	C26	1.387703
C24	H47	1.081986
C25	C26	1.389209
C25	H48	1.082064
C26	H49	1.081684

Solvation input


CPCM Dielectric	-0.03644221Eh
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	-1132.68254417	Eh
Nuclear Repulsion	2266.96143512	Eh
Electronic Energy	-3399.64397929	Eh
One Electron Energy	-6043.29643811	Eh
Two Electron Energy	2643.65245882	Eh
Potential Energy	-2260.33439378	Eh
Kinetic Energy	1127.65184960	Eh
Virial Ratio	2.00446121
Dispersion correction	-0.025594522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.55255	-24.82663	0.72592
y	-2.49745	-0.04803	-2.54547
z	1.20053	-2.46932	-1.26879
μ [Debye]			7.46104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68254417	Eh
Final Single Point Energy	-1132.70813869
CPCM Dielectric	-0.03644221	Eh
Nuclear Repulsion	2266.96143512	Eh
Dispersion correction	-0.025594522	Eh

Report data

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