Fenvalerate_CONF13_water

Title:	Fenvalerate_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459784
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_CONF13_water
Cl	-0.980032	-2.218656	4.059965
O	2.608175	0.840394	-0.563833
O	1.188721	0.102180	-2.128338
O	-2.935159	1.975640	0.124158
N	3.661104	3.803896	0.448970
C	2.468167	-1.489356	-0.826829
C	2.356612	-2.571454	-1.907043
C	1.607995	-1.737060	0.399064
C	3.301197	-2.271312	-3.065646
C	2.674204	-3.937628	-1.310447
C	2.026284	-0.124346	-1.295248
C	2.176550	-1.784286	1.665962
C	0.225647	-1.860714	0.281212
C	1.930686	2.097260	-0.506301
C	1.390546	-1.948629	2.797997
C	-0.574327	-2.021517	1.400241
C	0.716058	1.968442	0.379339
C	0.018198	-2.057809	2.652935
C	-0.546642	2.081803	-0.180851
C	0.869885	1.637057	1.722649
C	-1.662543	1.842509	0.612089
C	2.908684	3.038817	0.035283
C	-0.253057	1.417491	2.501621
C	-1.523258	1.506847	1.948985
C	-3.259763	1.452915	-1.102895
C	-4.224896	2.133025	-1.832665
C	-2.706862	0.272195	-1.583097
C	-4.644282	1.621517	-3.051932
C	-3.129068	-0.220669	-2.810171
C	-4.096026	0.446953	-3.549437
H	3.511425	-1.427245	-0.502920
H	1.330390	-2.590546	-2.285369
H	3.086421	-1.317671	-3.548602
H	4.338541	-2.246093	-2.725173
H	3.225846	-3.044976	-3.830634
H	2.666208	-4.703218	-2.086819
H	1.950782	-4.235486	-0.551289
H	3.664370	-3.945310	-0.849402
H	3.248943	-1.686755	1.779245
H	-0.247143	-1.831746	-0.692698
H	1.654230	2.453972	-1.502646
H	1.847815	-1.977197	3.777576
H	-1.647212	-2.105852	1.293118
H	-0.654623	2.347798	-1.225218
H	1.856456	1.542985	2.159275
H	-0.143555	1.154875	3.544999
H	-2.401195	1.320156	2.553790
H	-4.648402	3.050467	-1.444181
H	-1.963744	-0.268982	-1.011265
H	-5.400143	2.151179	-3.616714
H	-2.697986	-1.139934	-3.184448
H	-4.421001	0.053609	-4.503148

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	1.732648
O2	C14	1.428990
O2	C11	1.343238
O3	C11	1.202857
O4	C21	1.369435
O4	C25	1.372687
N5	C22	1.150052
C6	C8	1.517915
C6	C11	1.509281
C6	H31	1.094149
C6	C7	1.533050
C7	C10	1.524212
C7	H32	1.093904
C7	C9	1.524692
C8	C12	1.389430
C8	C13	1.392862
C9	H35	1.090615
C9	H34	1.092081
C9	H33	1.090324
C10	H37	1.090128
C10	H38	1.092268
C10	H36	1.090388
C12	C15	1.387917
C12	H39	1.082761
C13	H40	1.082991
C13	C16	1.384934
C14	C22	1.461617
C14	H41	1.093789
C14	C17	1.508732
C15	H42	1.081428
C15	C18	1.384306
C16	H43	1.081513
C16	C18	1.386234
C17	C20	1.392107
C17	C19	1.386028
C19	C21	1.389694
C19	H44	1.083105
C20	H45	1.082965
C20	C23	1.384198
C21	C24	1.385410
C23	C24	1.388093
C23	H46	1.081478
C24	H47	1.082320
C25	C26	1.388019
C25	C27	1.389386
C26	C28	1.387133
C26	H48	1.082579
C27	H49	1.082630
C27	C29	1.388122
C28	H50	1.082057
C28	C30	1.388415
C29	C30	1.388251
C29	H51	1.082110
C30	H52	1.081616

Solvation input


CPCM Dielectric	-0.03712446Eh
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	-1706.64288158	Eh
Nuclear Repulsion	3072.44084495	Eh
Electronic Energy	-4779.08372652	Eh
One Electron Energy	-8439.10675827	Eh
Two Electron Energy	3660.02303175	Eh
Potential Energy	-3407.17906875	Eh
Kinetic Energy	1700.53618717	Eh
Virial Ratio	2.00359104
Dispersion correction	-0.034553968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30367	-8.41073	-0.10706
y	-14.10771	12.42459	-1.68311
z	-23.30180	22.58058	-0.72123
μ [Debye]			4.66231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64288158	Eh
Final Single Point Energy	-1706.67743554
CPCM Dielectric	-0.03712446	Eh
Nuclear Repulsion	3072.44084495	Eh
Dispersion correction	-0.034553968	Eh

Report data

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