Cypermethrin_CONF142_octanol

Title:	Cypermethrin_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456766
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_CONF142_octanol
Cl	-4.115678	-4.024736	-0.433840
Cl	-2.916369	-6.577577	0.168038
O	1.455744	-1.075359	-0.274098
O	-0.615812	-0.233183	-0.250427
O	1.356627	4.659507	0.555076
N	3.940267	-0.819957	-2.434152
C	-0.947303	-2.193979	2.179729
C	-1.550599	-2.815696	0.954539
C	-0.130906	-2.277305	0.904059
C	-1.518422	-0.878310	2.647922
C	-0.473343	-3.066764	3.316766
C	-1.743607	-4.265380	0.830914
C	0.159666	-1.091719	0.081444
C	-2.784095	-4.862333	0.263520
C	1.902937	0.037678	-1.040688
C	2.310627	1.193182	-0.158791
C	3.041005	-0.460160	-1.816824
C	1.620642	2.393768	-0.253604
C	3.351618	1.039818	0.750269
C	2.000782	3.460696	0.552923
C	3.706320	2.107015	1.559185
C	3.042827	3.319805	1.459476
C	0.747691	5.154086	-0.566584
C	-0.471405	5.790836	-0.383278
C	1.339188	5.101342	-1.822781
C	-1.102272	6.383858	-1.466972
C	0.688702	5.686075	-2.900115
C	-0.529585	6.329739	-2.729961
H	-2.286789	-2.197340	0.453478
H	0.661065	-3.017300	0.920145
H	-0.750750	-0.272254	3.132632
H	-2.302839	-1.066869	3.383397
H	-1.959924	-0.288071	1.848359
H	0.027293	-3.974686	2.982748
H	-1.312637	-3.359969	3.950217
H	0.235352	-2.517150	3.938617
H	-0.971687	-4.914025	1.227542
H	1.139885	0.356245	-1.757246
H	0.797563	2.487809	-0.951185
H	3.888336	0.102005	0.826755
H	4.516585	2.000985	2.268345
H	3.327572	4.156533	2.085034
H	-0.916366	5.828094	0.603169
H	2.297969	4.619254	-1.968106
H	-2.049975	6.885556	-1.319927
H	1.147566	5.642961	-3.879460
H	-1.026558	6.787710	-3.574959

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	1.720754
Cl2	C14	1.722984
O3	C13	1.344060
O3	C15	1.423549
O4	C13	1.203573
O5	C23	1.368770
O5	C20	1.360914
N6	C17	1.148573
C7	C10	1.508763
C7	C9	1.516833
C7	C11	1.509717
C7	C8	1.500529
C8	C9	1.519191
C8	H29	1.084160
C8	C12	1.467692
C9	C13	1.471986
C9	H30	1.084006
C10	H31	1.091590
C10	H33	1.087477
C10	H32	1.091690
C11	H34	1.089278
C11	H35	1.091624
C11	H36	1.091340
C12	C14	1.326991
C12	H37	1.083473
C15	C16	1.509683
C15	C17	1.464728
C15	H38	1.094161
C16	C19	1.390530
C16	C18	1.387975
C18	C20	1.390442
C18	H39	1.083015
C19	C21	1.385304
C19	H40	1.083240
C20	C22	1.388361
C21	C22	1.386010
C21	H41	1.081979
C22	H42	1.082828
C23	C25	1.389490
C23	C24	1.387533
C24	C26	1.387105
C24	H43	1.082800
C25	H44	1.082954
C25	C27	1.387694
C26	H45	1.082342
C26	C28	1.387819
C27	H46	1.082373
C27	C28	1.388337
C28	H47	1.082008

Solvation input


CPCM Dielectric	-0.03048653Eh
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	-2050.68686898	Eh
Nuclear Repulsion	2679.90507614	Eh
Electronic Energy	-4730.59194511	Eh
One Electron Energy	-8135.14639755	Eh
Two Electron Energy	3404.55445244	Eh
Potential Energy	-4095.15289889	Eh
Kinetic Energy	2044.46602991	Eh
Virial Ratio	2.00304277
Dispersion correction	-0.022802563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.76645	-13.90131	-0.13486
y	30.57882	-29.95020	0.62862
z	13.65148	-12.05456	1.59692
μ [Debye]			4.37567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68686898	Eh
Final Single Point Energy	-2050.70967154
CPCM Dielectric	-0.03048653	Eh
Nuclear Repulsion	2679.90507614	Eh
Dispersion correction	-0.022802563	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License