Fenpropathrin_CONF53_water

Title:	Fenpropathrin_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459598
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_CONF53_water
O	0.173057	2.363843	-0.576009
O	1.158754	0.362912	-0.655282
O	-2.804445	-2.495216	0.803406
N	-2.672799	3.691742	-1.590008
C	3.347193	1.826108	1.111687
C	3.851318	1.912777	-0.292387
C	2.408898	2.315529	0.003859
C	3.117988	0.489438	1.778156
C	3.752246	2.871246	2.128254
C	4.765766	3.051117	-0.692935
C	4.171725	0.666934	-1.086759
C	1.242299	1.546961	-0.436622
C	-1.051805	1.745706	-0.947220
C	-1.641677	0.920221	0.172127
C	-1.946319	2.849970	-1.296270
C	-1.967647	-0.404800	-0.069594
C	-1.819060	1.479852	1.431719
C	-2.447708	-1.186334	0.972917
C	-2.318519	0.691686	2.456593
C	-2.623168	-0.643686	2.237926
C	-2.112409	-3.301255	-0.067945
C	-0.729547	-3.247810	-0.197254
C	-2.856872	-4.229089	-0.781745
C	-0.098989	-4.131860	-1.061252
C	-2.210305	-5.115122	-1.631592
C	-0.831246	-5.067082	-1.780530
H	2.232111	3.385167	0.015611
H	4.017070	0.204880	2.328626
H	2.304573	0.561902	2.502633
H	2.883401	-0.327237	1.102601
H	4.734302	2.636470	2.544011
H	3.795235	3.879356	1.721363
H	3.041326	2.885650	2.956316
H	5.793985	2.837514	-0.394334
H	4.758065	3.173607	-1.777479
H	4.484687	4.008163	-0.258206
H	5.232544	0.435435	-0.970801
H	3.615086	-0.218559	-0.798259
H	3.993515	0.837744	-2.149909
H	-0.928391	1.133284	-1.846229
H	-1.831519	-0.818365	-1.061181
H	-1.569249	2.517044	1.616856
H	-2.460225	1.114365	3.442062
H	-2.996486	-1.262132	3.043929
H	-0.142216	-2.529214	0.360499
H	-3.932952	-4.259808	-0.667351
H	0.976998	-4.087735	-1.166297
H	-2.792755	-5.840602	-2.183938
H	-0.330343	-5.754202	-2.449095

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	1.352776
O1	C13	1.421330
O2	C12	1.206965
O3	C18	1.367175
O3	C21	1.373996
N4	C15	1.150059
C5	C6	1.494348
C5	C8	1.511093
C5	C7	1.532062
C5	C9	1.513205
C6	C7	1.526613
C6	C10	1.514091
C6	C11	1.511890
C7	H27	1.084213
C7	C12	1.464812
C8	H28	1.091943
C8	H29	1.091678
C8	H30	1.085525
C9	H32	1.087977
C9	H31	1.091974
C9	H33	1.091468
C10	H35	1.091466
C10	H34	1.091798
C10	H36	1.088086
C11	H39	1.091432
C11	H37	1.091959
C11	H38	1.084978
C13	C14	1.510732
C13	C15	1.463349
C13	H40	1.094764
C14	C17	1.389685
C14	C16	1.385773
C16	H41	1.082964
C16	C18	1.388554
C17	C19	1.386013
C17	H42	1.082797
C18	C20	1.387624
C19	H43	1.081613
C19	C20	1.387027
C20	H44	1.082351
C21	C22	1.389922
C21	C23	1.387304
C22	C24	1.387674
C22	H45	1.082786
C23	C25	1.387567
C23	H46	1.082579
C24	H47	1.082003
C24	C26	1.388597
C25	C26	1.387910
C25	H48	1.081968
C26	H49	1.081673

Solvation input


CPCM Dielectric	-0.03274536Eh
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	-1132.68367970	Eh
Nuclear Repulsion	2257.58387399	Eh
Electronic Energy	-3390.26755370	Eh
One Electron Energy	-6024.27088987	Eh
Two Electron Energy	2634.00333617	Eh
Potential Energy	-2260.33790935	Eh
Kinetic Energy	1127.65422965	Eh
Virial Ratio	2.00446010
Dispersion correction	-0.024561976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.79690	-30.76128	2.03562
y	4.23304	-4.75184	-0.51880
z	5.51374	-4.80556	0.70819
μ [Debye]			5.63479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6836797	Eh
Final Single Point Energy	-1132.70824168
CPCM Dielectric	-0.03274536	Eh
Nuclear Repulsion	2257.58387399	Eh
Dispersion correction	-0.024561976	Eh

Report data

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