Phenothrin_RR_CONF35_gas

Title:	Phenothrin_RR_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461580
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF35_gas
O	0.728025	-2.317870	-1.231203
O	0.217921	-2.456013	0.942131
O	3.078029	2.076014	-0.294249
C	-2.734191	-2.229336	-0.101001
C	-2.257441	-0.878783	0.333826
C	-1.418167	-1.683038	-0.628570
C	-3.855263	-2.306580	-1.108587
C	-2.760201	-3.353784	0.904092
C	-2.881029	0.386902	-0.131054
C	-0.103703	-2.192313	-0.184745
C	-3.968122	0.942840	0.404987
C	-4.499846	2.250889	-0.096632
C	-4.729179	0.330379	1.540995
C	2.067044	-2.690746	-0.946116
C	2.866328	-1.577286	-0.323919
C	2.574743	-0.250750	-0.606833
C	3.939829	-1.880855	0.504899
C	3.333583	0.761272	-0.034138
C	4.713867	-0.864853	1.041191
C	4.410624	0.463170	0.785724
C	1.796917	2.540571	-0.234298
C	1.462574	3.575316	-1.097062
C	0.863111	2.052210	0.673313
C	0.190475	4.123956	-1.048930
C	-0.406997	2.606022	0.704190
C	-0.752226	3.639985	-0.154225
H	-1.852620	-0.855779	1.342941
H	-1.443264	-1.361815	-1.664543
H	-3.816250	-1.499900	-1.839337
H	-4.822858	-2.242809	-0.606838
H	-3.821827	-3.254305	-1.648492
H	-1.981558	-3.268669	1.657474
H	-2.646251	-4.320920	0.410702
H	-3.724533	-3.361711	1.416595
H	-2.384875	0.904982	-0.946406
H	-5.532205	2.152271	-0.441105
H	-3.905520	2.641812	-0.921683
H	-4.509671	3.002057	0.697753
H	-4.331487	-0.636650	1.843342
H	-5.779631	0.191583	1.273633
H	-4.718352	0.985757	2.415839
H	2.490291	-2.960421	-1.915268
H	2.099586	-3.577920	-0.309120
H	1.749849	0.003867	-1.260714
H	4.165008	-2.913360	0.741679
H	5.547344	-1.106433	1.687259
H	4.994016	1.264311	1.219430
H	2.201285	3.945203	-1.795889
H	1.117312	1.246379	1.349762
H	-0.064123	4.931540	-1.722723
H	-1.134628	2.219590	1.404939
H	-1.746161	4.065586	-0.121676

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.342613
O1	C14	1.418902
O2	C10	1.201178
O3	C18	1.364372
O3	C21	1.364058
C4	C5	1.496783
C4	C8	1.508400
C4	C6	1.519437
C4	C7	1.509304
C5	H27	1.087530
C5	C6	1.509110
C5	C9	1.485575
C6	H28	1.084921
C6	C10	1.477889
C7	H29	1.089151
C7	H30	1.091814
C7	H31	1.091237
C8	H34	1.092089
C8	H33	1.091682
C8	H32	1.086791
C9	C11	1.333483
C9	H35	1.085990
C11	C13	1.498276
C11	C12	1.498447
C12	H37	1.089382
C12	H36	1.092773
C12	H38	1.093342
C13	H39	1.088447
C13	H41	1.093156
C13	H40	1.092793
C14	H42	1.091384
C14	H43	1.092658
C14	C15	1.505250
C15	C16	1.387357
C15	C17	1.389783
C16	H44	1.082978
C16	C18	1.388527
C17	H45	1.082976
C17	C19	1.385281
C18	C20	1.386022
C19	H46	1.081873
C19	C20	1.385953
C20	H47	1.081792
C21	C22	1.388108
C21	C23	1.390772
C22	C24	1.386203
C22	H48	1.082067
C23	H49	1.082389
C23	C25	1.385942
C24	C26	1.386871
C24	H50	1.082132
C25	C26	1.387494
C25	H51	1.081585
C26	H52	1.081713

Total SCF energy

	Value	Units
Total Energy	-1117.84665120	Eh
Nuclear Repulsion	2331.40058690	Eh
Electronic Energy	-3449.24723810	Eh
One Electron Energy	-6151.53539348	Eh
Two Electron Energy	2702.28815538	Eh
Potential Energy	-2230.71202528	Eh
Kinetic Energy	1112.86537408	Eh
Virial Ratio	2.00447608
Dispersion correction	-0.028344426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.01028	31.34663	-0.66365
y	-3.48655	3.35767	-0.12888
z	2.44503	-2.79000	-0.34497
μ [Debye]			1.92916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8466512	Eh
Final Single Point Energy	-1117.87499562
Nuclear Repulsion	2331.4005869	Eh
Dispersion correction	-0.028344426	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License