Fenvalerate_CONF11_water

Title:	Fenvalerate_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412581
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF11_water
Cl	-2.808492	-2.446654	-1.919738
O	2.258350	0.632934	1.055064
O	3.753273	0.256327	-0.565643
O	-2.610586	2.038989	-0.612755
N	1.635793	3.349512	2.849236
C	2.652002	-1.620162	0.497274
C	3.731248	-2.570268	-0.047431
C	1.285205	-1.839300	-0.122773
C	5.036675	-2.402864	0.723245
C	3.270588	-4.020530	0.034624
C	2.991776	-0.166608	0.263539
C	1.010553	-1.423326	-1.423229
C	0.280392	-2.477026	0.597310
C	2.151191	2.006965	0.669792
C	-0.243978	-1.608341	-1.983997
C	-0.971837	-2.694795	0.042448
C	1.050941	2.146172	-0.353695
C	-1.226861	-2.243951	-1.242979
C	-0.278535	2.056261	0.045802
C	1.380385	2.254817	-1.697658
C	-1.279116	2.061515	-0.914854
C	1.862387	2.742777	1.899121
C	0.367699	2.257554	-2.647134
C	-0.958086	2.150345	-2.265117
C	-3.072103	1.476668	0.553239
C	-4.091527	2.145093	1.214860
C	-2.600127	0.258098	1.021421
C	-4.642824	1.582961	2.358207
C	-3.150290	-0.285669	2.172328
C	-4.172281	0.371248	2.845504
H	2.559674	-1.780985	1.576578
H	3.903116	-2.327099	-1.100481
H	4.899838	-2.667422	1.774174
H	5.806318	-3.060507	0.317219
H	5.428633	-1.386697	0.685800
H	4.061124	-4.684424	-0.317675
H	2.388697	-4.213547	-0.575865
H	3.036211	-4.305302	1.062968
H	1.773301	-0.942635	-2.023072
H	0.472832	-2.812595	1.608695
H	3.097596	2.387670	0.276691
H	-0.445043	-1.259381	-2.987772
H	-1.743090	-3.188835	0.618081
H	-0.526802	1.990836	1.098287
H	2.414596	2.333207	-2.004242
H	0.614298	2.336154	-3.697231
H	-1.746670	2.149236	-3.006832
H	-4.455482	3.090940	0.834146
H	-1.808024	-0.264966	0.503269
H	-5.441166	2.102144	2.872026
H	-2.776453	-1.233098	2.539038
H	-4.599455	-0.058953	3.741371

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.732238
O2	C14	1.431041
O2	C11	1.343016
O3	C11	1.202620
O4	C25	1.374316
O4	C21	1.365498
N5	C22	1.149866
C6	H31	1.095119
C6	C7	1.537588
C6	C8	1.516777
C6	C11	1.510926
C7	H32	1.094342
C7	C10	1.523877
C7	C9	1.525157
C8	C12	1.392715
C8	C13	1.390994
C9	H34	1.090735
C9	H33	1.092322
C9	H35	1.089784
C10	H37	1.089809
C10	H36	1.090787
C10	H38	1.092483
C12	H39	1.082894
C12	C15	1.386557
C13	H40	1.082839
C13	C16	1.386857
C14	H41	1.093228
C14	C22	1.461532
C14	C17	1.509124
C15	H42	1.081557
C15	C18	1.385340
C16	C18	1.385864
C16	H43	1.081786
C17	C20	1.388011
C17	C19	1.391110
C19	C21	1.387101
C19	H44	1.083347
C20	H45	1.081541
C20	C23	1.388180
C21	C24	1.390741
C23	H46	1.081523
C23	C24	1.383885
C24	H47	1.082593
C25	C26	1.386997
C25	C27	1.388117
C26	H48	1.082605
C26	C28	1.388223
C27	C29	1.386704
C27	H49	1.081436
C28	C30	1.388207
C28	H50	1.082086
C29	C30	1.388946
C29	H51	1.082521
C30	H52	1.081725

Solvation input


CPCM Dielectric	-0.03614622Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64260019	Eh
Nuclear Repulsion	3087.19721934	Eh
Electronic Energy	-4793.83981953	Eh
One Electron Energy	-8468.85694448	Eh
Two Electron Energy	3675.01712496	Eh
Potential Energy	-3407.16393042	Eh
Kinetic Energy	1700.52133023	Eh
Virial Ratio	2.00359964
Dispersion correction	-0.034423603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.72436	-19.18581	0.53855
y	-12.93472	11.50393	-1.43080
z	6.12327	-6.63381	-0.51054
μ [Debye]			4.09684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64260019	Eh
Final Single Point Energy	-1706.67702379
CPCM Dielectric	-0.03614622	Eh
Nuclear Repulsion	3087.19721934	Eh
Dispersion correction	-0.034423603	Eh

Report data

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