Cypermethrin_CONF173_octanol

Title:	Cypermethrin_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456788
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF173_octanol
Cl	-2.241696	-0.114562	0.103376
Cl	-4.421841	-1.574301	-1.100155
O	2.026756	-2.044761	0.373554
O	2.218676	-2.335259	-1.829076
O	-0.271930	2.387891	0.362481
N	3.957663	-0.880531	2.781443
C	-0.108791	-4.194335	0.410858
C	-0.776735	-2.878542	0.168331
C	0.377270	-3.326503	-0.730545
C	0.683385	-4.369075	1.685211
C	-0.790832	-5.471546	-0.021952
C	-2.124295	-2.757873	-0.404451
C	1.620458	-2.541696	-0.803403
C	-2.827326	-1.633504	-0.451247
C	3.079079	-1.090770	0.329861
C	2.585858	0.247286	-0.170182
C	3.560934	-0.987693	1.709105
C	1.408608	0.770916	0.347284
C	3.291870	0.929816	-1.149024
C	0.923192	1.975492	-0.139522
C	2.803482	2.142426	-1.613690
C	1.617783	2.668720	-1.125574
C	-0.598167	3.718928	0.378553
C	-1.822340	4.086892	-0.157923
C	0.234073	4.660470	0.971085
C	-2.220679	5.415100	-0.095262
C	-0.171657	5.985899	1.016479
C	-1.396942	6.368779	0.485805
H	-0.510152	-2.102681	0.877180
H	0.086801	-3.677660	-1.713935
H	0.997465	-3.431483	2.135531
H	1.570129	-4.982553	1.517309
H	0.064033	-4.885718	2.420416
H	-1.547400	-5.769873	0.705937
H	-0.059487	-6.278785	-0.088111
H	-1.271791	-5.395389	-0.996703
H	-2.592042	-3.643921	-0.815444
H	3.914319	-1.443276	-0.283736
H	0.856404	0.250905	1.121000
H	4.207298	0.517250	-1.552958
H	3.341617	2.679233	-2.383412
H	1.242018	3.603081	-1.521929
H	-2.459802	3.339210	-0.613081
H	1.184082	4.365384	1.399683
H	-3.177904	5.702880	-0.510347
H	0.473799	6.722261	1.477642
H	-1.708036	7.404143	0.528714

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	C14	1.719812
Cl2	C14	1.722517
O3	C13	1.340616
O3	C15	1.421053
O4	C13	1.205191
O5	C23	1.370529
O5	C20	1.360293
N6	C17	1.148384
C7	C11	1.511216
C7	C8	1.495420
C7	C10	1.510646
C7	C9	1.513998
C8	H29	1.084202
C8	C12	1.469203
C8	C9	1.529828
C9	C13	1.471987
C9	H30	1.083854
C10	H32	1.091266
C10	H31	1.086514
C10	H33	1.091349
C11	H34	1.091429
C11	H36	1.089615
C11	H35	1.091273
C12	C14	1.326894
C12	H37	1.082951
C15	C16	1.511193
C15	H38	1.094709
C15	C17	1.464624
C16	C18	1.388480
C16	C19	1.386518
C18	C20	1.386943
C18	H39	1.083502
C19	H40	1.082304
C19	C21	1.387393
C20	C22	1.391158
C21	C22	1.386046
C21	H41	1.081768
C22	H42	1.082279
C23	C25	1.389323
C23	C24	1.386291
C24	H43	1.082846
C24	C26	1.388069
C25	H44	1.083185
C25	C27	1.386881
C26	H45	1.082309
C26	C28	1.387691
C27	C28	1.389077
C27	H46	1.082365
C28	H47	1.081942

Solvation input


CPCM Dielectric	-0.03135083Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68272157	Eh
Nuclear Repulsion	2852.82676552	Eh
Electronic Energy	-4903.50948709	Eh
One Electron Energy	-8481.37738296	Eh
Two Electron Energy	3577.86789586	Eh
Potential Energy	-4095.16463929	Eh
Kinetic Energy	2044.48191772	Eh
Virial Ratio	2.00303295
Dispersion correction	-0.026316788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.36182	-13.84786	-0.48604
y	-4.56342	4.28450	-0.27892
z	3.09838	-3.92940	-0.83103
μ [Debye]			2.54769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68272157	Eh
Final Single Point Energy	-2050.70903836
CPCM Dielectric	-0.03135083	Eh
Nuclear Repulsion	2852.82676552	Eh
Dispersion correction	-0.026316788	Eh

Report data

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