Fenvalerate_CONF1_water

Title:	Fenvalerate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459780
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF1_water
Cl	-3.016308	-2.426912	1.020602
O	2.992059	0.649622	0.624933
O	2.978775	0.197436	-1.561472
O	-1.971359	1.385869	0.801497
N	3.347988	3.310940	2.549444
C	2.875106	-1.622605	0.035854
C	3.514932	-2.614950	-0.944393
C	1.393982	-1.848396	0.273347
C	5.011083	-2.351634	-1.076227
C	3.275396	-4.043000	-0.469602
C	2.982299	-0.188742	-0.422604
C	0.488967	-1.848893	-0.785089
C	0.909564	-2.020258	1.564651
C	2.810980	2.028657	0.336594
C	-0.867183	-2.029795	-0.563995
C	-0.445640	-2.195509	1.804341
C	1.397055	2.346900	-0.092515
C	-1.324680	-2.198073	0.734168
C	0.328170	1.699925	0.514221
C	1.180273	3.299708	-1.076171
C	-0.964746	2.020081	0.130660
C	3.119174	2.727016	1.585335
C	-0.120747	3.621113	-1.435933
C	-1.199554	2.990933	-0.836757
C	-3.133244	1.034765	0.160219
C	-4.301750	1.120826	0.902114
C	-3.149294	0.546112	-1.139468
C	-5.498304	0.699794	0.340528
C	-4.354795	0.136296	-1.690533
C	-5.531491	0.207283	-0.956998
H	3.387985	-1.713336	0.997883
H	3.049462	-2.494591	-1.927018
H	5.510291	-2.451317	-0.109846
H	5.466277	-3.071453	-1.757502
H	5.233269	-1.357084	-1.464134
H	3.767058	-4.752212	-1.136381
H	2.216249	-4.300169	-0.444502
H	3.679967	-4.197325	0.533405
H	0.833721	-1.712552	-1.802667
H	1.596312	-2.019960	2.401831
H	3.524374	2.377420	-0.417583
H	-1.556883	-2.037127	-1.396644
H	-0.805431	-2.329926	2.815252
H	0.481974	0.954986	1.285970
H	2.018124	3.790482	-1.554278
H	-0.299573	4.372150	-2.193310
H	-2.208360	3.258739	-1.122721
H	-4.271765	1.503558	1.914448
H	-2.238654	0.472288	-1.719594
H	-6.408717	0.763330	0.921855
H	-4.367810	-0.248208	-2.702041
H	-6.466070	-0.117915	-1.393911

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	1.730901
O2	C14	1.420446
O2	C11	1.341746
O3	C11	1.202567
O4	C21	1.365839
O4	C25	1.372767
N5	C22	1.150143
C6	H31	1.093973
C6	C11	1.509184
C6	C8	1.516942
C6	C7	1.534604
C7	H32	1.093938
C7	C10	1.523854
C7	C9	1.524855
C8	C13	1.389843
C8	C12	1.392602
C9	H34	1.090631
C9	H33	1.092263
C9	H35	1.090398
C10	H37	1.090210
C10	H36	1.090554
C10	H38	1.092482
C12	H39	1.083009
C12	C15	1.385912
C13	H40	1.082817
C13	C16	1.387351
C14	C17	1.511488
C14	C22	1.463572
C14	H41	1.095148
C15	C18	1.386668
C15	H42	1.081223
C16	H43	1.081415
C16	C18	1.384914
C17	C20	1.386512
C17	C19	1.388964
C19	H44	1.083599
C19	C21	1.386092
C20	H45	1.082331
C20	C23	1.387582
C21	C24	1.390534
C23	H46	1.081506
C23	C24	1.385627
C24	H47	1.082213
C25	C26	1.386802
C25	C27	1.388606
C26	C28	1.387223
C26	H48	1.082683
C27	H49	1.082248
C27	C29	1.387391
C28	H50	1.082049
C28	C30	1.388251
C29	C30	1.388426
C29	H51	1.082202
C30	H52	1.081704

Solvation input


CPCM Dielectric	-0.03850250Eh
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	-1706.64415293	Eh
Nuclear Repulsion	3072.78368835	Eh
Electronic Energy	-4779.42784128	Eh
One Electron Energy	-8440.68486786	Eh
Two Electron Energy	3661.25702658	Eh
Potential Energy	-3407.18736972	Eh
Kinetic Energy	1700.54321679	Eh
Virial Ratio	2.00358764
Dispersion correction	-0.033954427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.65945	-15.67709	-0.01763
y	-11.00222	10.08505	-0.91718
z	-12.01007	10.49892	-1.51115
μ [Debye]			4.49339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64415293	Eh
Final Single Point Energy	-1706.67810736
CPCM Dielectric	-0.0385025	Eh
Nuclear Repulsion	3072.78368835	Eh
Dispersion correction	-0.033954427	Eh

Report data

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