Cypermethrin_CONF374_octanol

Title:	Cypermethrin_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456844
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_CONF374_octanol
Cl	0.092208	-4.993403	-1.107658
Cl	-1.472558	-7.148716	0.009177
O	1.270131	-1.220871	0.510094
O	-0.427318	-0.789732	-0.877259
O	1.211933	4.424624	-1.248687
N	4.509721	-0.611401	0.579189
C	-2.044708	-2.188205	1.463299
C	-1.904837	-3.101450	0.294259
C	-0.669993	-2.435035	0.850016
C	-2.747180	-0.868025	1.273561
C	-2.238858	-2.780114	2.837576
C	-2.063565	-4.566618	0.427925
C	0.018467	-1.408899	0.053823
C	-1.258817	-5.448665	-0.146818
C	2.025865	-0.200135	-0.121754
C	1.600473	1.187120	0.303703
C	3.413148	-0.447438	0.279166
C	1.531974	2.189602	-0.649975
C	1.304432	1.457344	1.634724
C	1.184998	3.479580	-0.269049
C	0.945567	2.745893	1.997006
C	0.889145	3.765705	1.057474
C	0.358109	5.494503	-1.227215
C	0.888517	6.727754	-1.577549
C	-0.994895	5.357593	-0.942265
C	0.055269	7.834843	-1.646600
C	-1.813620	6.476341	-1.003587
C	-1.296546	7.716243	-1.355181
H	-2.251522	-2.696909	-0.654011
H	-0.012762	-3.051489	1.452681
H	-2.347094	-0.111801	1.951753
H	-3.808650	-0.985433	1.501019
H	-2.675050	-0.483136	0.258415
H	-1.894885	-2.082178	3.602906
H	-1.691452	-3.713294	2.975134
H	-3.295586	-2.980921	3.025041
H	-2.899400	-4.944765	1.005993
H	1.981777	-0.291071	-1.212477
H	1.753230	1.976973	-1.689392
H	1.356153	0.679975	2.386423
H	0.718117	2.968495	3.031243
H	0.625685	4.768721	1.367803
H	1.944267	6.815742	-1.801732
H	-1.413506	4.393241	-0.681999
H	0.470625	8.794744	-1.925248
H	-2.867987	6.372057	-0.781916
H	-1.943396	8.582174	-1.404692

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	1.719228
Cl2	C14	1.720521
O3	C13	1.345437
O3	C15	1.418544
O4	C13	1.203747
O5	C23	1.368984
O5	C20	1.361442
N6	C17	1.148638
C7	C9	1.525412
C7	C11	1.508870
C7	C8	1.490045
C7	C10	1.507429
C8	C9	1.509243
C8	H29	1.087686
C8	C12	1.479790
C9	H30	1.084054
C9	C13	1.469985
C10	H33	1.088055
C10	H32	1.091898
C10	H31	1.091736
C11	H34	1.091404
C11	H35	1.090596
C11	H36	1.091852
C12	C14	1.325125
C12	H37	1.084333
C15	C17	1.465077
C15	H38	1.095395
C15	C16	1.512101
C16	C18	1.385339
C16	C19	1.390064
C18	C20	1.389079
C18	H39	1.083768
C19	H40	1.082603
C19	C21	1.385782
C20	C22	1.388906
C21	C22	1.387775
C21	H41	1.082096
C22	H42	1.082477
C23	C24	1.387435
C23	C25	1.389446
C24	H43	1.082870
C24	C26	1.387341
C25	C27	1.387684
C25	H44	1.083027
C26	H45	1.082393
C26	C28	1.387946
C27	H46	1.082452
C27	C28	1.388647
C28	H47	1.081990

Solvation input


CPCM Dielectric	-0.03091895Eh
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	-2050.68463700	Eh
Nuclear Repulsion	2702.21191769	Eh
Electronic Energy	-4752.89655470	Eh
One Electron Energy	-8179.97390765	Eh
Two Electron Energy	3427.07735296	Eh
Potential Energy	-4095.16047884	Eh
Kinetic Energy	2044.47584184	Eh
Virial Ratio	2.00303686
Dispersion correction	-0.024123884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.02797	12.44563	-2.58235
y	39.00284	-38.03089	0.97195
z	13.15738	-11.98072	1.17665
μ [Debye]			7.62442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.684637	Eh
Final Single Point Energy	-2050.70876089
CPCM Dielectric	-0.03091895	Eh
Nuclear Repulsion	2702.21191769	Eh
Dispersion correction	-0.024123884	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License