Fenvalerate_CONF8_water

Title:	Fenvalerate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459815
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_CONF8_water
Cl	-2.680518	-1.897190	1.564640
O	3.133156	0.726439	0.128855
O	2.997462	-0.148949	-1.932781
O	-2.009566	0.809395	-1.191432
N	3.984353	3.868184	0.800258
C	3.127729	-1.618000	-0.015286
C	3.710864	-2.765160	-0.846833
C	1.673387	-1.779212	0.393857
C	5.185298	-2.510283	-1.141709
C	3.545588	-4.088034	-0.109369
C	3.113831	-0.295317	-0.745252
C	0.701149	-2.157384	-0.528880
C	1.274296	-1.446063	1.683339
C	2.555449	1.969729	-0.280756
C	-0.637476	-2.212828	-0.172929
C	-0.060795	-1.489720	2.054574
C	1.118973	1.979659	0.174948
C	-1.007153	-1.869880	1.117917
C	0.155872	1.516164	-0.709596
C	0.773946	2.302390	1.482124
C	-1.153829	1.348847	-0.278320
C	3.358017	3.024206	0.334594
C	-0.541169	2.150771	1.891730
C	-1.510462	1.662646	1.027167
C	-3.369110	0.974024	-1.085206
C	-4.154706	-0.155711	-1.255727
C	-3.946315	2.222717	-0.895144
C	-5.536624	-0.032850	-1.237896
C	-5.329688	2.328333	-0.864254
C	-6.129213	1.205842	-1.035965
H	3.725779	-1.509633	0.894433
H	3.174452	-2.830477	-1.797740
H	5.349780	-1.589705	-1.702811
H	5.761720	-2.443380	-0.216395
H	5.603367	-3.326514	-1.732021
H	2.498599	-4.351074	0.041878
H	4.026434	-4.053802	0.870943
H	4.006805	-4.898323	-0.675336
H	0.975869	-2.408872	-1.545476
H	2.013258	-1.142588	2.414214
H	2.621939	2.101863	-1.364275
H	-1.381106	-2.508196	-0.900674
H	-0.353924	-1.219952	3.059849
H	0.419668	1.265478	-1.729878
H	1.517320	2.661858	2.182401
H	-0.817312	2.395695	2.908403
H	-2.522507	1.521947	1.381826
H	-3.687670	-1.119961	-1.408353
H	-3.331201	3.105630	-0.775313
H	-6.149598	-0.913531	-1.376654
H	-5.782662	3.299024	-0.711885
H	-7.206850	1.297272	-1.015841

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	1.732183
O2	C11	1.344776
O2	C14	1.430838
O3	C11	1.202161
O4	C25	1.373589
O4	C21	1.362743
N5	C22	1.149538
C6	C8	1.519374
C6	C7	1.532153
C6	C11	1.510806
C6	H31	1.094073
C7	H32	1.093722
C7	C9	1.525080
C7	C10	1.523537
C8	C13	1.390333
C8	C12	1.392733
C9	H33	1.090575
C9	H34	1.092220
C9	H35	1.090634
C10	H37	1.092427
C10	H36	1.090070
C10	H38	1.090692
C12	C15	1.386251
C12	H39	1.082675
C13	H40	1.082747
C13	C16	1.386430
C14	C22	1.461059
C14	C17	1.507059
C14	H41	1.093569
C15	H42	1.081592
C15	C18	1.385842
C16	H43	1.081331
C16	C18	1.384717
C17	C20	1.389931
C17	C19	1.387375
C19	C21	1.388996
C19	H44	1.083239
C20	H45	1.082686
C20	C23	1.385746
C21	C24	1.389228
C23	H46	1.081604
C23	C24	1.387539
C24	H47	1.081580
C25	C26	1.386557
C25	C27	1.388713
C26	H48	1.082218
C26	C28	1.387483
C27	H49	1.082710
C27	C29	1.387743
C28	C30	1.387911
C28	H50	1.081938
C29	C30	1.388780
C29	H51	1.081962
C30	H52	1.081696

Solvation input


CPCM Dielectric	-0.03547400Eh
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	-1706.64129359	Eh
Nuclear Repulsion	3075.63550276	Eh
Electronic Energy	-4782.27679635	Eh
One Electron Energy	-8446.04888716	Eh
Two Electron Energy	3663.77209081	Eh
Potential Energy	-3407.17982701	Eh
Kinetic Energy	1700.53853341	Eh
Virial Ratio	2.00358872
Dispersion correction	-0.034962268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.48521	-14.56698	-1.08177
y	-12.84079	11.62079	-1.22000
z	-5.27948	5.72000	0.44051
μ [Debye]			4.29306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64129359	Eh
Final Single Point Energy	-1706.67625586
CPCM Dielectric	-0.035474	Eh
Nuclear Repulsion	3075.63550276	Eh
Dispersion correction	-0.034962268	Eh

Report data

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