Fenpropathrin_CONF748_water

Title:	Fenpropathrin_CONF748_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459670
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_CONF748_water
O	0.291066	1.851067	-0.035217
O	0.980597	3.669289	1.041902
O	-2.686067	-2.369832	-0.610660
N	-1.565533	2.070784	2.797790
C	3.235296	0.898915	0.393650
C	3.086475	1.331270	-1.030730
C	2.620435	2.267855	0.079257
C	2.386411	-0.218441	0.955187
C	4.592171	0.932078	1.061416
C	4.297760	1.823052	-1.796674
C	2.128079	0.623157	-1.964746
C	1.249979	2.669529	0.413514
C	-1.060667	2.198653	0.232028
C	-1.919061	1.215364	-0.520058
C	-1.324499	2.137396	1.674891
C	-1.899037	-0.127770	-0.158935
C	-2.673287	1.651043	-1.597869
C	-2.629190	-1.038412	-0.906869
C	-3.416424	0.729103	-2.323738
C	-3.391139	-0.613420	-1.990570
C	-1.653795	-2.981574	0.062659
C	-1.992657	-3.819116	1.114033
C	-0.329581	-2.825879	-0.327902
C	-0.992119	-4.511287	1.782541
C	0.660903	-3.513905	0.357747
C	0.336508	-4.357662	1.412567
H	3.295908	3.093894	0.273995
H	1.387666	-0.293649	0.535776
H	2.884731	-1.174069	0.779249
H	2.278874	-0.103030	2.035337
H	5.200042	1.785008	0.766767
H	4.477802	0.974996	2.146004
H	5.152709	0.024636	0.827233
H	4.954116	2.462480	-1.209506
H	4.888897	0.981148	-2.162362
H	3.978271	2.401212	-2.665808
H	2.694131	-0.094996	-2.561608
H	1.329645	0.069472	-1.479832
H	1.671002	1.328098	-2.661057
H	-1.277380	3.217948	-0.100575
H	-1.318210	-0.454418	0.695879
H	-2.679932	2.698236	-1.870685
H	-4.009390	1.057789	-3.166397
H	-3.961030	-1.334021	-2.563063
H	-3.029886	-3.932603	1.402386
H	-0.065700	-2.178103	-1.154929
H	-1.256982	-5.169007	2.599777
H	1.693373	-3.389921	0.058597
H	1.114452	-4.893482	1.939598

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	1.421062
O1	C12	1.338190
O2	C12	1.211180
O3	C21	1.375926
O3	C18	1.365157
N4	C15	1.150407
C5	C8	1.511428
C5	C9	1.512654
C5	C6	1.495974
C5	C7	1.533262
C6	C7	1.525272
C6	C10	1.515167
C6	C11	1.514045
C7	H27	1.084678
C7	C12	1.466704
C8	H29	1.092017
C8	H30	1.091608
C8	H28	1.085842
C9	H32	1.091446
C9	H33	1.092014
C9	H31	1.088033
C10	H34	1.088319
C10	H35	1.091775
C10	H36	1.091667
C11	H37	1.091972
C11	H38	1.085912
C11	H39	1.091197
C13	H40	1.093870
C13	C15	1.468065
C13	C14	1.506430
C14	C16	1.390978
C14	C17	1.385767
C16	H41	1.083866
C16	C18	1.386289
C17	H42	1.082167
C17	C19	1.388925
C18	C20	1.391256
C19	H43	1.081535
C19	C20	1.383477
C20	H44	1.082492
C21	C22	1.386251
C21	C23	1.389360
C22	H45	1.082530
C22	C24	1.388193
C23	C25	1.387283
C23	H46	1.083153
C24	H47	1.081953
C24	C26	1.387707
C25	H48	1.082061
C25	C26	1.389174
C26	H49	1.081694

Solvation input


CPCM Dielectric	-0.03833130Eh
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	-1132.68243323	Eh
Nuclear Repulsion	2318.79907720	Eh
Electronic Energy	-3451.48151042	Eh
One Electron Energy	-6145.93792290	Eh
Two Electron Energy	2694.45641247	Eh
Potential Energy	-2260.33745135	Eh
Kinetic Energy	1127.65501812	Eh
Virial Ratio	2.00445829
Dispersion correction	-0.027421138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.50340	-26.33770	1.16570
y	-3.30535	2.10621	-1.19914
z	-7.10703	4.61593	-2.49110
μ [Debye]			7.62640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68243323	Eh
Final Single Point Energy	-1132.70985437
CPCM Dielectric	-0.0383313	Eh
Nuclear Repulsion	2318.7990772	Eh
Dispersion correction	-0.027421138	Eh

Report data

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