Fenvalerate_CONF7_water

Title:	Fenvalerate_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459808
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_CONF7_water
Cl	-3.192241	-3.055952	-1.761984
O	2.530404	0.414159	-0.465804
O	2.020394	0.711465	1.684329
O	-2.247874	1.929632	-0.879733
N	4.458361	2.854819	0.912162
C	2.051430	-1.534803	0.791049
C	3.278954	-2.272523	0.219915
C	0.744094	-1.912654	0.125638
C	4.556311	-1.813589	0.914316
C	3.097383	-3.775713	0.386173
C	2.193406	-0.032129	0.754997
C	0.569768	-1.841965	-1.255119
C	-0.320758	-2.346643	0.907559
C	2.653612	1.806905	-0.667624
C	-0.639149	-2.185180	-1.839264
C	-1.532305	-2.709299	0.337529
C	1.336761	2.558716	-0.628790
C	-1.682136	-2.617612	-1.035339
C	0.136070	1.877383	-0.752564
C	1.342136	3.948048	-0.553706
C	-1.052495	2.593281	-0.754533
C	3.643417	2.381136	0.253161
C	0.146791	4.647322	-0.591103
C	-1.063569	3.974295	-0.678059
C	-2.663699	1.101620	0.130680
C	-3.729571	0.262026	-0.171113
C	-2.103852	1.104400	1.402908
C	-4.246561	-0.566068	0.812017
C	-2.632704	0.264289	2.375115
C	-3.703709	-0.569560	2.090729
H	1.973807	-1.791742	1.850949
H	3.364045	-2.053483	-0.848030
H	4.761847	-0.750907	0.768628
H	4.505607	-1.998859	1.989375
H	5.416631	-2.359450	0.525422
H	2.223209	-4.148429	-0.148312
H	2.985126	-4.043257	1.439339
H	3.967599	-4.307940	0.000464
H	1.375961	-1.518517	-1.900082
H	-0.206398	-2.413383	1.982364
H	3.082153	1.899674	-1.669570
H	-0.760069	-2.117900	-2.911823
H	-2.343525	-3.057053	0.961288
H	0.092772	0.799767	-0.850612
H	2.274181	4.493462	-0.473595
H	0.156559	5.727524	-0.538707
H	-2.000733	4.515255	-0.690482
H	-4.150596	0.262700	-1.168331
H	-1.274105	1.752239	1.653554
H	-5.074078	-1.219918	0.570861
H	-2.197005	0.271663	3.365650
H	-4.106726	-1.221191	2.854262

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	1.732216
O2	C11	1.342794
O2	C14	1.412676
O3	C11	1.202715
O4	C21	1.372966
O4	C25	1.370930
N5	C22	1.150127
C6	C11	1.509797
C6	H31	1.093358
C6	C7	1.541830
C6	C8	1.514817
C7	C10	1.523217
C7	H32	1.093492
C7	C9	1.524616
C8	C12	1.393512
C8	C13	1.390560
C9	H34	1.092084
C9	H35	1.090575
C9	H33	1.092137
C10	H37	1.092401
C10	H36	1.090308
C10	H38	1.090556
C12	H39	1.081916
C12	C15	1.385822
C13	H40	1.082930
C13	C16	1.387191
C14	H41	1.093686
C14	C17	1.516847
C14	C22	1.468775
C15	H42	1.081449
C15	C18	1.386043
C16	C18	1.384060
C16	H43	1.080780
C17	C20	1.391370
C17	C19	1.386071
C19	C21	1.387516
C19	H44	1.082933
C20	H45	1.082868
C20	C23	1.385364
C21	C24	1.383174
C23	H46	1.081516
C23	C24	1.387623
C24	H47	1.082159
C25	C27	1.389964
C25	C26	1.389993
C26	H48	1.082454
C26	C28	1.385483
C27	H49	1.082127
C27	C29	1.389481
C28	H50	1.081878
C28	C30	1.389174
C29	H51	1.082150
C29	C30	1.386806
C30	H52	1.081678

Solvation input


CPCM Dielectric	-0.04032063Eh
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	-1706.64195803	Eh
Nuclear Repulsion	3110.84696474	Eh
Electronic Energy	-4817.48892277	Eh
One Electron Energy	-8516.55569303	Eh
Two Electron Energy	3699.06677026	Eh
Potential Energy	-3407.17027138	Eh
Kinetic Energy	1700.52831335	Eh
Virial Ratio	2.00359514
Dispersion correction	-0.035627057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.31612	-17.29859	0.01753
y	-8.07799	7.05085	-1.02714
z	9.02041	-10.24531	-1.22490
μ [Debye]			4.06347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64195803	Eh
Final Single Point Energy	-1706.67758509
CPCM Dielectric	-0.04032063	Eh
Nuclear Repulsion	3110.84696474	Eh
Dispersion correction	-0.035627057	Eh

Report data

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