Fenvalerate_CONF34_water

Title:	Fenvalerate_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459796
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_CONF34_water
Cl	-3.202882	-3.236479	1.158350
O	2.240334	0.438515	-0.915495
O	3.020946	0.730640	1.148567
O	-2.305089	1.983808	0.795386
N	4.608660	2.864751	-0.922948
C	2.521496	-1.511262	0.397629
C	3.232953	-2.252692	-0.752056
C	1.064977	-1.892981	0.563779
C	4.688203	-1.809297	-0.856027
C	3.151220	-3.756548	-0.522828
C	2.633478	-0.011273	0.284718
C	0.153890	-1.846233	-0.489888
C	0.619090	-2.331219	1.805732
C	2.208288	1.842168	-1.112173
C	-1.165076	-2.235692	-0.312010
C	-0.693897	-2.733607	1.999576
C	1.163280	2.535976	-0.263391
C	-1.574657	-2.690004	0.932760
C	-0.074326	1.916254	-0.130248
C	1.392568	3.775774	0.315437
C	-1.082893	2.554845	0.575937
C	3.550616	2.415536	-0.963700
C	0.373707	4.398230	1.023131
C	-0.866611	3.798722	1.154359
C	-2.940226	1.228201	-0.157462
C	-3.818127	0.263563	0.319091
C	-2.791882	1.436840	-1.523680
C	-4.555444	-0.494797	-0.577501
C	-3.521868	0.654871	-2.408353
C	-4.406245	-0.309886	-1.945087
H	3.038695	-1.770234	1.325356
H	2.729084	-2.021475	-1.694750
H	4.794212	-0.748859	-1.094360
H	5.222848	-1.996061	0.077926
H	5.198386	-2.363551	-1.644504
H	3.603247	-4.033462	0.432239
H	3.686309	-4.289821	-1.309327
H	2.123054	-4.118984	-0.524012
H	0.461068	-1.514166	-1.473044
H	1.308308	-2.373026	2.639827
H	1.943314	1.960403	-2.166258
H	-1.857941	-2.195163	-1.142115
H	-1.016728	-3.085552	2.969848
H	-0.254033	0.944731	-0.573154
H	2.352162	4.267442	0.223999
H	0.549820	5.364400	1.476330
H	-1.661491	4.286038	1.703821
H	-3.927882	0.114802	1.385802
H	-2.124035	2.196598	-1.907874
H	-5.244406	-1.238245	-0.200558
H	-3.399810	0.813110	-3.471849
H	-4.977160	-0.907562	-2.642958

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	1.732236
O2	C14	1.417727
O2	C11	1.340665
O3	C11	1.202831
O4	C21	1.366749
O4	C25	1.371955
N5	C22	1.150179
C6	H31	1.093270
C6	C11	1.508395
C6	C8	1.514847
C6	C7	1.541968
C7	C10	1.523420
C7	H32	1.093626
C7	C9	1.524848
C8	C13	1.390437
C8	C12	1.393728
C9	H35	1.090495
C9	H34	1.092243
C9	H33	1.092048
C10	H36	1.092320
C10	H37	1.090542
C10	H38	1.090177
C12	C15	1.386719
C12	H39	1.082230
C13	H40	1.082813
C13	C16	1.386877
C14	C17	1.514544
C14	C22	1.467188
C14	H41	1.093291
C15	C18	1.386942
C15	H42	1.082025
C16	C18	1.384101
C16	H43	1.081440
C17	C20	1.387341
C17	C19	1.390486
C19	C21	1.386976
C19	H44	1.082736
C20	H45	1.082090
C20	C23	1.387934
C21	C24	1.388733
C23	H46	1.081614
C23	C24	1.383842
C24	H47	1.082229
C25	C26	1.388647
C25	C27	1.389996
C26	H48	1.082612
C26	C28	1.386587
C27	H49	1.082061
C27	C29	1.388165
C28	C30	1.388072
C28	H50	1.081420
C29	H51	1.082110
C29	C30	1.388342
C30	H52	1.081751

Solvation input


CPCM Dielectric	-0.04062211Eh
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	-1706.64191913	Eh
Nuclear Repulsion	3065.16731072	Eh
Electronic Energy	-4771.80922986	Eh
One Electron Energy	-8424.83923743	Eh
Two Electron Energy	3653.03000758	Eh
Potential Energy	-3407.16922627	Eh
Kinetic Energy	1700.52730713	Eh
Virial Ratio	2.00359572
Dispersion correction	-0.033488215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.04318	-17.16425	-1.12107
y	-7.44260	6.36572	-1.07688
z	-8.92277	7.40742	-1.51534
μ [Debye]			5.51795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64191913	Eh
Final Single Point Energy	-1706.67540735
CPCM Dielectric	-0.04062211	Eh
Nuclear Repulsion	3065.16731072	Eh
Dispersion correction	-0.033488215	Eh

Report data

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