Fenvalerate_CONF12_gas

Title:	Fenvalerate_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419490
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_CONF12_gas
Cl	-0.962219	-1.868276	4.309339
O	2.629914	0.769164	-0.526023
O	1.252759	-0.117013	-2.052718
O	-2.961763	1.862215	-0.107884
N	3.593417	3.806311	0.332907
C	2.520452	-1.574235	-0.595432
C	2.428803	-2.744902	-1.580793
C	1.655592	-1.725045	0.641652
C	3.375956	-2.533516	-2.757883
C	2.745460	-4.057708	-0.872864
C	2.069575	-0.256364	-1.187392
C	2.211076	-1.660939	1.912499
C	0.275016	-1.862005	0.526771
C	1.928956	2.011227	-0.575900
C	1.416515	-1.726268	3.046947
C	-0.532843	-1.923087	1.648145
C	0.679458	1.916611	0.266419
C	0.045197	-1.846923	2.905084
C	-0.562797	1.986359	-0.343485
C	0.785715	1.660864	1.628703
C	-1.709554	1.780015	0.415542
C	2.868600	3.009450	-0.064806
C	-0.363110	1.471655	2.375324
C	-1.610978	1.519820	1.773984
C	-3.244534	1.393083	-1.357836
C	-2.605496	0.295897	-1.922276
C	-4.265951	2.038767	-2.041576
C	-2.993322	-0.142503	-3.179546
C	-4.650557	1.581034	-3.291011
C	-4.014466	0.492340	-3.869527
H	3.561537	-1.472541	-0.271009
H	1.406762	-2.795747	-1.967328
H	4.412390	-2.465351	-2.418754
H	3.317397	-3.371404	-3.453130
H	3.145651	-1.630263	-3.321821
H	3.749971	-4.041578	-0.443267
H	2.705422	-4.890080	-1.575927
H	2.044232	-4.272146	-0.067077
H	3.282349	-1.549392	2.025259
H	-0.186597	-1.906969	-0.451730
H	1.676917	2.278251	-1.606788
H	1.861092	-1.671904	4.031120
H	-1.605365	-2.011229	1.545156
H	-0.634248	2.177810	-1.406694
H	1.756409	1.601846	2.103498
H	-0.291406	1.263000	3.434031
H	-2.511035	1.358426	2.352348
H	-1.805529	-0.211196	-1.399197
H	-4.754893	2.890451	-1.587235
H	-2.487230	-0.991907	-3.618710
H	-5.448929	2.086168	-3.818215
H	-4.311643	0.141931	-4.848465

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	1.728374
O2	C11	1.342794
O2	C14	1.427078
O3	C11	1.198080
O4	C21	1.359691
O4	C25	1.364707
N5	C22	1.148269
C6	C11	1.513437
C6	H31	1.095194
C6	C8	1.516939
C6	C7	1.532905
C7	C10	1.524761
C7	H32	1.093875
C7	C9	1.525557
C8	C12	1.388425
C8	C13	1.392101
C9	H34	1.090346
C9	H33	1.092635
C9	H35	1.089464
C10	H36	1.092637
C10	H38	1.089494
C10	H37	1.090295
C12	H39	1.082951
C12	C15	1.386567
C13	H40	1.082854
C13	C16	1.383419
C14	H41	1.094329
C14	C22	1.463078
C14	C17	1.509867
C15	H42	1.081296
C15	C18	1.383906
C16	H43	1.081055
C16	C18	1.385578
C17	C20	1.390149
C17	C19	1.385657
C19	C21	1.390594
C19	H44	1.082669
C20	H45	1.082202
C20	C23	1.383128
C21	C24	1.386645
C23	C24	1.386039
C23	H46	1.081452
C24	H47	1.081968
C25	C27	1.388417
C25	C26	1.389525
C26	H48	1.081990
C26	C28	1.386842
C27	C29	1.385110
C27	H49	1.082061
C28	C30	1.386302
C28	H50	1.081888
C29	H51	1.081898
C29	C30	1.387280
C30	H52	1.081397

Total SCF energy

	Value	Units
Total Energy	-1706.62908411	Eh
Nuclear Repulsion	3067.64445555	Eh
Electronic Energy	-4774.27353966	Eh
One Electron Energy	-8429.22475099	Eh
Two Electron Energy	3654.95121132	Eh
Potential Energy	-3407.24794348	Eh
Kinetic Energy	1700.61885937	Eh
Virial Ratio	2.00353414
Dispersion correction	-0.034429302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.67647	-9.00090	-0.32444
y	-15.57068	14.21358	-1.35710
z	-22.44784	21.97577	-0.47207
μ [Debye]			3.74416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62908411	Eh
Final Single Point Energy	-1706.66351341
Nuclear Repulsion	3067.64445555	Eh
Dispersion correction	-0.034429302	Eh

Report data

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