Fenvalerate_CONF18_gas

Title:	Fenvalerate_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412668
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_CONF18_gas
Cl	-2.658870	-3.062192	0.178944
O	2.884020	0.744329	0.754468
O	3.478573	0.242177	-1.342283
O	-2.155907	0.757567	0.342284
N	2.473619	3.541636	2.479840
C	3.169279	-1.536057	0.270690
C	4.057760	-2.491294	-0.539497
C	1.698583	-1.904225	0.248437
C	5.529390	-2.109653	-0.406650
C	3.843388	-3.931274	-0.084245
C	3.233747	-0.108927	-0.224122
C	1.040348	-2.268027	1.416219
C	0.974493	-1.873071	-0.940020
C	2.512694	2.050528	0.334897
C	-0.301550	-2.615049	1.406090
C	-0.366972	-2.215060	-0.966548
C	1.159300	2.037591	-0.335378
C	-0.995765	-2.591439	0.208926
C	0.087681	1.431176	0.307345
C	0.995469	2.613389	-1.584860
C	-1.153267	1.403948	-0.308152
C	2.496461	2.870387	1.548048
C	-0.253087	2.586972	-2.188176
C	-1.329497	1.984218	-1.561002
C	-3.428795	1.254617	0.273454
C	-4.458200	0.361187	0.021812
C	-3.696089	2.599268	0.499144
C	-5.766636	0.820287	-0.002273
C	-5.007709	3.044970	0.463973
C	-6.047542	2.161122	0.212267
H	3.503838	-1.552341	1.313639
H	3.774653	-2.414594	-1.593500
H	5.737743	-1.110302	-0.786164
H	5.851613	-2.150500	0.636542
H	6.156449	-2.803949	-0.966792
H	4.081426	-4.050352	0.975555
H	4.493478	-4.606548	-0.641209
H	2.816990	-4.264841	-0.233020
H	1.581878	-2.288011	2.353845
H	1.453565	-1.571215	-1.863086
H	3.260911	2.470491	-0.345146
H	-0.800284	-2.902288	2.321160
H	-0.919183	-2.185906	-1.895389
H	0.203704	0.971275	1.281124
H	1.836678	3.068861	-2.090664
H	-0.387411	3.028873	-3.166249
H	-2.297448	1.961021	-2.044592
H	-4.228515	-0.682940	-0.142847
H	-2.889961	3.291176	0.707991
H	-6.570119	0.122126	-0.196527
H	-5.216646	4.091284	0.643405
H	-7.069336	2.514744	0.189231

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	1.728706
O2	C14	1.421295
O2	C11	1.344616
O3	C11	1.197288
O4	C25	1.368225
O4	C21	1.358736
N5	C22	1.148622
C6	H31	1.095417
C6	C11	1.511852
C6	C8	1.516242
C6	C7	1.535669
C7	C10	1.525370
C7	H32	1.094054
C7	C9	1.526104
C8	C12	1.389007
C8	C13	1.392015
C9	H35	1.090417
C9	H34	1.092587
C9	H33	1.089103
C10	H36	1.092711
C10	H37	1.090331
C10	H38	1.089447
C12	H39	1.082957
C12	C15	1.386080
C13	C16	1.384626
C13	H40	1.082903
C14	C22	1.464298
C14	H41	1.094832
C14	C17	1.510335
C15	H42	1.081016
C15	C18	1.384086
C16	H43	1.080987
C16	C18	1.385201
C17	C20	1.385492
C17	C19	1.388956
C19	C21	1.385471
C19	H44	1.083151
C20	H45	1.082093
C20	C23	1.386932
C21	C24	1.391906
C23	H46	1.081641
C23	C24	1.383950
C24	H47	1.082278
C25	C27	1.389413
C25	C26	1.386079
C26	C28	1.386852
C26	H48	1.081697
C27	H49	1.082680
C27	C29	1.385725
C28	H50	1.082011
C28	C30	1.386641
C29	C30	1.387730
C29	H51	1.081954
C30	H52	1.081500

Total SCF energy

	Value	Units
Total Energy	-1706.63104024	Eh
Nuclear Repulsion	3027.77087439	Eh
Electronic Energy	-4734.40191463	Eh
One Electron Energy	-8349.98869194	Eh
Two Electron Energy	3615.58677731	Eh
Potential Energy	-3407.24080532	Eh
Kinetic Energy	1700.60976507	Eh
Virial Ratio	2.00354066
Dispersion correction	-0.032338494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.21867	-17.39280	-0.17413
y	-6.25868	5.58138	-0.67730
z	-5.81663	4.85098	-0.96565
μ [Debye]			3.03054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63104024	Eh
Final Single Point Energy	-1706.66337874
Nuclear Repulsion	3027.77087439	Eh
Dispersion correction	-0.032338494	Eh

Report data

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