Cyfluthrin_CONF11_octanol

Title:	Cyfluthrin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455027
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF11_octanol
Cl	-4.053556	4.141023	1.158759
Cl	-5.713331	3.480159	-1.105954
F	5.083696	-2.886661	1.491592
O	1.033088	1.041790	-1.338920
O	0.675342	2.069446	0.617041
O	2.476891	-3.073210	1.226257
N	3.334462	1.330096	-3.671000
C	-1.934787	0.264810	0.415393
C	-2.277322	1.711424	0.197567
C	-1.150843	1.083746	-0.595504
C	-2.818356	-0.819272	-0.152685
C	-1.316729	-0.116812	1.736881
C	-3.491462	2.109258	-0.526005
C	0.244516	1.477093	-0.335881
C	-4.298877	3.108790	-0.196058
C	2.426377	1.239392	-1.221624
C	3.122117	0.120928	-0.466418
C	2.920454	1.295871	-2.600381
C	2.412832	-0.974866	0.004631
C	4.492381	0.209652	-0.265404
C	3.077697	-1.991646	0.675833
C	5.162333	-0.807207	0.396250
C	4.452790	-1.895424	0.852506
C	1.248137	-3.503521	0.793884
C	0.308050	-3.798392	1.769540
C	0.969970	-3.706669	-0.551586
C	-0.926992	-4.306924	1.392491
C	-0.274954	-4.199516	-0.914511
C	-1.225504	-4.503540	0.051535
H	-1.963020	2.375734	0.994672
H	-1.361966	0.847142	-1.632359
H	-2.262512	-1.756419	-0.217171
H	-3.679967	-0.989475	0.495528
H	-3.189895	-0.594709	-1.151773
H	-0.735367	0.681876	2.192505
H	-2.105557	-0.386924	2.441377
H	-0.668056	-0.988093	1.623465
H	-3.761558	1.541777	-1.408755
H	2.655609	2.203138	-0.753186
H	1.344756	-1.055588	-0.145029
H	5.048230	1.066073	-0.627066
H	6.231975	-0.756012	0.552486
H	0.545721	-3.638648	2.813891
H	1.710331	-3.488532	-1.311306
H	-1.658688	-4.543471	2.154046
H	-0.496980	-4.354718	-1.962402
H	-2.191644	-4.893802	-0.240186

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	C15	1.720819
Cl2	C15	1.722355
F3	C23	1.337544
O4	C16	1.412112
O4	C14	1.348118
O5	C14	1.201896
O6	C24	1.371842
O6	C21	1.354147
N7	C18	1.148390
C8	C12	1.507966
C8	C9	1.502488
C8	C10	1.518926
C8	C11	1.509517
C9	H30	1.084191
C9	C13	1.468320
C9	C10	1.513901
C10	H31	1.084261
C10	C14	1.472804
C11	H32	1.091497
C11	H34	1.089333
C11	H33	1.091569
C12	H35	1.087878
C12	H37	1.092140
C12	H36	1.091570
C13	C15	1.326593
C13	H38	1.083621
C16	H39	1.095805
C16	C18	1.465699
C16	C17	1.518339
C17	C20	1.387769
C17	C19	1.387709
C19	C21	1.387948
C19	H40	1.081527
C20	C22	1.385866
C20	H41	1.083155
C21	C23	1.389731
C22	H42	1.082204
C22	C23	1.376894
C24	C25	1.386585
C24	C26	1.388861
C25	H43	1.082901
C25	C27	1.387840
C26	C28	1.387245
C26	H44	1.083002
C27	C29	1.387779
C27	H45	1.082266
C28	C29	1.388964
C28	H46	1.082339
C29	H47	1.082050

Solvation input


CPCM Dielectric	-0.03208650Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93715644	Eh
Nuclear Repulsion	2977.88699536	Eh
Electronic Energy	-5127.82415180	Eh
One Electron Energy	-8868.15016949	Eh
Two Electron Energy	3740.32601769	Eh
Potential Energy	-4293.38933416	Eh
Kinetic Energy	2143.45217772	Eh
Virial Ratio	2.00302548
Dispersion correction	-0.027225804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62182	-3.66078	-1.03896
y	-25.10342	24.01585	-1.08757
z	2.23241	-1.83961	0.39280
μ [Debye]			3.95127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93715644	Eh
Final Single Point Energy	-2149.96438224
CPCM Dielectric	-0.0320865	Eh
Nuclear Repulsion	2977.88699536	Eh
Dispersion correction	-0.027225804	Eh

Report data

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