Fenvalerate_CONF69_water

Title:	Fenvalerate_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459807
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_CONF69_water
Cl	-2.697842	-2.217383	2.421773
O	2.264531	0.353113	-1.172111
O	3.456321	0.576883	0.699479
O	-2.551203	1.069923	0.672540
N	3.995684	3.319135	-1.151448
C	2.792025	-1.635491	-0.003914
C	3.113657	-2.383924	-1.305448
C	1.402994	-1.849678	0.571345
C	4.515166	-2.022556	-1.786481
C	3.006168	-3.887535	-1.083949
C	2.915125	-0.133963	-0.106215
C	0.276995	-2.020979	-0.228562
C	1.232619	-1.781132	1.951033
C	1.917672	1.734036	-1.164524
C	-0.985840	-2.140590	0.332565
C	-0.022981	-1.886613	2.528551
C	0.907231	2.029643	-0.079602
C	-1.124880	-2.067556	1.708997
C	-0.346566	1.447212	-0.230426
C	1.197828	2.791435	1.043267
C	-1.311797	1.640014	0.746137
C	3.097917	2.600852	-1.117355
C	0.224073	2.967379	2.016448
C	-1.029911	2.396731	1.876021
C	-3.198984	0.965141	-0.532493
C	-3.975031	-0.168275	-0.731323
C	-3.144889	1.965594	-1.495596
C	-4.693938	-0.305246	-1.909933
C	-3.861303	1.809259	-2.673435
C	-4.634148	0.676338	-2.889658
H	3.520675	-1.946631	0.749810
H	2.400012	-2.097349	-2.082401
H	4.623479	-0.960039	-2.011982
H	5.265268	-2.282459	-1.036416
H	4.757678	-2.568672	-2.698795
H	3.700944	-4.219242	-0.309226
H	3.252110	-4.424676	-2.000720
H	2.003502	-4.194592	-0.785650
H	0.365444	-2.069266	-1.305992
H	2.094193	-1.641673	2.592381
H	1.459319	1.899295	-2.142450
H	-1.848767	-2.281743	-0.304010
H	-0.133523	-1.830814	3.602916
H	-0.563296	0.852472	-1.109465
H	2.168742	3.251361	1.171069
H	0.444801	3.559457	2.894213
H	-1.788870	2.539055	2.634485
H	-4.019723	-0.933677	0.033174
H	-2.555713	2.859944	-1.338092
H	-5.297705	-1.190281	-2.061775
H	-3.815503	2.586759	-3.424790
H	-5.189401	0.562937	-3.810946

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	1.733409
O2	C11	1.340392
O2	C14	1.423839
O3	C11	1.203054
O4	C21	1.366216
O4	C25	1.372117
N5	C22	1.150251
C6	C11	1.510035
C6	H31	1.093544
C6	C8	1.518620
C6	C7	1.535445
C7	H32	1.093193
C7	C10	1.523634
C7	C9	1.525191
C8	C13	1.391857
C8	C12	1.391786
C9	H34	1.092154
C9	H35	1.090583
C9	H33	1.091570
C10	H37	1.090631
C10	H38	1.090232
C10	H36	1.092217
C12	C15	1.387055
C12	H39	1.082132
C13	H40	1.083091
C13	C16	1.386068
C14	C22	1.465119
C14	H41	1.092583
C14	C17	1.511764
C15	C18	1.385363
C15	H42	1.081571
C16	H43	1.081477
C16	C18	1.385132
C17	C20	1.387663
C17	C19	1.390676
C19	C21	1.386549
C19	H44	1.083235
C20	H45	1.081915
C20	C23	1.387889
C21	C24	1.388783
C23	H46	1.081549
C23	C24	1.384859
C24	H47	1.082378
C25	C27	1.389748
C25	C26	1.387953
C26	C28	1.387339
C26	H48	1.082725
C27	H49	1.082496
C27	C29	1.387442
C28	C30	1.388144
C28	H50	1.082071
C29	C30	1.388363
C29	H51	1.082191
C30	H52	1.081636

Solvation input


CPCM Dielectric	-0.04084710Eh
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	-1706.64064048	Eh
Nuclear Repulsion	3091.42193338	Eh
Electronic Energy	-4798.06257386	Eh
One Electron Energy	-8477.54839180	Eh
Two Electron Energy	3679.48581795	Eh
Potential Energy	-3407.17691933	Eh
Kinetic Energy	1700.53627885	Eh
Virial Ratio	2.00358967
Dispersion correction	-0.034094902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.80912	-15.11774	-1.30862
y	-10.33649	8.93499	-1.40151
z	-15.45290	14.05822	-1.39468
μ [Debye]			6.02670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64064048	Eh
Final Single Point Energy	-1706.67473538
CPCM Dielectric	-0.0408471	Eh
Nuclear Repulsion	3091.42193338	Eh
Dispersion correction	-0.034094902	Eh

Report data

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