Fenvalerate_CONF20_gas

Title:	Fenvalerate_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419482
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_CONF20_gas
Cl	-2.632597	-2.568776	2.030231
O	3.023966	0.642192	0.200725
O	2.522629	-0.024372	-1.879877
O	-2.012779	2.126870	-1.436307
N	4.216568	3.533335	1.276235
C	2.909564	-1.674757	-0.159666
C	3.412341	-2.717824	-1.166984
C	1.521242	-1.942332	0.387893
C	4.829769	-2.385616	-1.623479
C	3.366649	-4.112948	-0.553278
C	2.817208	-0.283781	-0.747876
C	1.288616	-1.926996	1.757004
C	0.442438	-2.148686	-0.467192
C	2.630480	1.981206	-0.100297
C	0.016925	-2.123000	2.272337
C	-0.832823	-2.355089	0.030957
C	1.179293	2.177507	0.261928
C	-1.037512	-2.336459	1.401601
C	0.217976	2.071966	-0.733346
C	0.798497	2.373401	1.583502
C	-1.126804	2.179681	-0.407494
C	3.519910	2.843947	0.677942
C	-0.546032	2.483705	1.895336
C	-1.514904	2.392918	0.909158
C	-3.208138	1.481119	-1.302935
C	-3.361810	0.330829	-0.539095
C	-4.276176	1.996576	-2.023664
C	-4.598153	-0.296268	-0.500007
C	-5.502675	1.353220	-1.982619
C	-5.672194	0.207797	-1.218473
H	3.606441	-1.647599	0.684252
H	2.760114	-2.701084	-2.044726
H	4.888770	-1.424304	-2.132972
H	5.520100	-2.363321	-0.776933
H	5.194580	-3.141269	-2.319653
H	3.990741	-4.170608	0.341713
H	3.741424	-4.853551	-1.260161
H	2.356604	-4.408478	-0.271339
H	2.111558	-1.753371	2.438969
H	0.587220	-2.142116	-1.539903
H	2.790292	2.199972	-1.160116
H	-0.150549	-2.104359	3.340174
H	-1.662487	-2.517900	-0.643358
H	0.502014	1.902652	-1.764045
H	1.543013	2.455831	2.364878
H	-0.847750	2.651784	2.920260
H	-2.561751	2.492073	1.164493
H	-2.530450	-0.078316	0.020143
H	-4.136889	2.891630	-2.615561
H	-4.711710	-1.191410	0.097066
H	-6.331829	1.756486	-2.548891
H	-6.632183	-0.288977	-1.185209

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	1.730157
O2	C11	1.341648
O2	C14	1.427727
O3	C11	1.198122
O4	C25	1.365161
O4	C21	1.358748
N5	C22	1.148278
C6	C11	1.513055
C6	H31	1.094793
C6	C8	1.516198
C6	C7	1.534752
C7	C10	1.524826
C7	C9	1.525730
C7	H32	1.093669
C8	C12	1.388818
C8	C13	1.391966
C9	H34	1.092563
C9	H35	1.090301
C9	H33	1.089580
C10	H36	1.092623
C10	H38	1.089504
C10	H37	1.090244
C12	H39	1.082800
C12	C15	1.386068
C13	H40	1.082457
C13	C16	1.384574
C14	C17	1.508537
C14	H41	1.093899
C14	C22	1.463237
C15	H42	1.081051
C15	C18	1.384046
C16	C18	1.385969
C16	H43	1.081458
C17	C20	1.389222
C17	C19	1.387746
C19	C21	1.387882
C19	H44	1.082444
C20	H45	1.082427
C20	C23	1.384618
C21	C24	1.389124
C23	H46	1.081551
C23	C24	1.385461
C24	H47	1.082089
C25	C27	1.387750
C25	C26	1.389329
C26	H48	1.082269
C26	C28	1.386839
C27	C29	1.385601
C27	H49	1.082065
C28	C30	1.387025
C28	H50	1.081975
C29	H51	1.082028
C29	C30	1.387317
C30	H52	1.081420

Total SCF energy

	Value	Units
Total Energy	-1706.63189253	Eh
Nuclear Repulsion	3020.51620975	Eh
Electronic Energy	-4727.14810228	Eh
One Electron Energy	-8335.02519680	Eh
Two Electron Energy	3607.87709452	Eh
Potential Energy	-3407.23917338	Eh
Kinetic Energy	1700.60728085	Eh
Virial Ratio	2.00354262
Dispersion correction	-0.031817505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03350	-13.72470	-0.69120
y	-12.80189	11.65955	-1.14234
z	-9.45253	9.44361	-0.00892
μ [Debye]			3.39383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63189253	Eh
Final Single Point Energy	-1706.66371004
Nuclear Repulsion	3020.51620975	Eh
Dispersion correction	-0.031817505	Eh

Report data

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