Cyhalothrin_CONF304_octanol

Title:	Cyhalothrin_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455942
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF304_octanol
Cl	2.767912	-5.566821	-1.163769
F	4.210698	-4.936928	-3.709968
F	5.618531	-5.083411	-2.097006
F	5.211354	-3.170244	-2.995746
O	-0.529125	-0.094863	-0.277329
O	-0.717300	-2.257221	0.243907
O	-4.058277	3.792789	2.024578
N	-3.133752	-1.116123	-2.169572
C	2.361174	-1.632113	0.949259
C	2.172836	-2.640824	-0.155037
C	1.442573	-1.316964	-0.209465
C	1.789341	-1.975433	2.301994
C	3.635665	-0.827545	1.027322
C	3.222067	-2.904851	-1.138078
C	-0.023889	-1.318720	-0.048960
C	3.550018	-4.096668	-1.623379
C	-1.938197	0.049471	-0.154499
C	4.650252	-4.316759	-2.610817
C	-2.267449	1.519378	-0.137719
C	-2.599298	-0.614877	-1.284962
C	-2.972319	2.030010	0.940429
C	-1.873187	2.351498	-1.179730
C	-3.301299	3.379005	0.971359
C	-2.198248	3.697134	-1.129470
C	-2.915126	4.221329	-0.062234
C	-3.886501	5.040356	2.562580
C	-2.625838	5.558592	2.831085
C	-5.032134	5.746238	2.898971
C	-2.523144	6.799522	3.442952
C	-4.913676	6.980482	3.521728
C	-3.661488	7.514187	3.792246
H	1.555238	-3.489492	0.114553
H	1.816089	-0.570809	-0.902355
H	0.921336	-2.629687	2.248523
H	2.545105	-2.486712	2.900519
H	1.499557	-1.070377	2.839068
H	3.477540	0.064584	1.635326
H	4.429202	-1.411991	1.496492
H	3.995587	-0.494319	0.054770
H	3.783798	-2.054472	-1.504384
H	-2.301645	-0.422065	0.762912
H	-3.276611	1.385476	1.756500
H	-1.326667	1.958006	-2.027759
H	-1.901827	4.351818	-1.938238
H	-3.174704	5.272293	-0.050663
H	-1.732018	5.002250	2.576963
H	-6.006554	5.325980	2.683557
H	-1.542173	7.204512	3.655421
H	-5.808099	7.527481	3.790615
H	-3.572294	8.478038	4.275510

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	C16	1.727507
F2	C18	1.336394
F3	C18	1.337655
F4	C18	1.333230
O5	C15	1.343593
O5	C17	1.421761
O6	C15	1.203069
O7	C23	1.361434
O7	C26	1.369444
N8	C20	1.148662
C9	C12	1.508229
C9	C13	1.509222
C9	C11	1.511882
C9	C10	1.507461
C10	C14	1.461836
C10	H32	1.083671
C10	C11	1.512895
C11	H33	1.084600
C11	C15	1.475221
C12	H36	1.091581
C12	H35	1.091246
C12	H34	1.088274
C13	H37	1.091131
C13	H38	1.091512
C13	H39	1.089239
C14	H40	1.082989
C14	C16	1.327967
C16	C18	1.494653
C17	C20	1.468455
C17	C19	1.506425
C17	H41	1.093656
C19	C22	1.390559
C19	C21	1.385637
C21	H42	1.083508
C21	C23	1.388874
C22	H43	1.082900
C22	C24	1.385253
C23	C25	1.388148
C24	H44	1.081934
C24	C25	1.388412
C25	H45	1.082608
C26	C28	1.387048
C26	C27	1.389221
C27	C29	1.387384
C27	H46	1.083055
C28	H47	1.082827
C28	C30	1.387522
C29	C31	1.388733
C29	H48	1.082342
C30	C31	1.387803
C30	H49	1.082359
C31	H50	1.081900

Solvation input


CPCM Dielectric	-0.03578677Eh
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	-1928.19069313	Eh
Nuclear Repulsion	2965.23594339	Eh
Electronic Energy	-4893.42663652	Eh
One Electron Energy	-8537.11843458	Eh
Two Electron Energy	3643.69179807	Eh
Potential Energy	-3849.82115758	Eh
Kinetic Energy	1921.63046445	Eh
Virial Ratio	2.00341389
Dispersion correction	-0.023097847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.24135	25.32725	1.08590
y	49.95158	-46.46972	3.48186
z	32.48101	-30.38166	2.09935
μ [Debye]			10.69665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19069313	Eh
Final Single Point Energy	-1928.21379097
CPCM Dielectric	-0.03578677	Eh
Nuclear Repulsion	2965.23594339	Eh
Dispersion correction	-0.023097847	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License