Phenothrin_RR_CONF558_gas

Title:	Phenothrin_RR_CONF558_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461635
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_CONF558_gas
O	-0.523853	-0.929771	-1.020215
O	-0.589742	-2.790011	0.226746
O	3.034922	3.127015	0.456047
C	-3.612972	-2.742449	-0.590973
C	-3.442087	-2.231413	0.805679
C	-2.612520	-1.633644	-0.302616
C	-4.838554	-2.324940	-1.366870
C	-3.145693	-4.138527	-0.921098
C	-4.465613	-1.400267	1.490852
C	-1.153575	-1.874228	-0.315761
C	-5.557304	-1.882272	2.085558
C	-6.525679	-0.983994	2.792671
C	-5.900238	-3.340576	2.110900
C	0.900756	-0.995216	-1.119384
C	1.567534	-0.195081	-0.035734
C	2.005332	1.094278	-0.306682
C	1.740346	-0.722506	1.242325
C	2.619814	1.846574	0.686775
C	2.334925	0.043255	2.231150
C	2.784001	1.327673	1.960234
C	3.823894	3.392511	-0.623703
C	3.701836	4.650242	-1.199395
C	4.752011	2.482280	-1.116349
C	4.512151	4.995772	-2.269178
C	5.549876	2.839993	-2.192420
C	5.435936	4.092957	-2.775352
H	-2.876493	-2.895135	1.455166
H	-2.906861	-0.651306	-0.656521
H	-5.677632	-2.985648	-1.139594
H	-4.651742	-2.382472	-2.440500
H	-5.154674	-1.309349	-1.133056
H	-2.864898	-4.219270	-1.972969
H	-3.959080	-4.845816	-0.746294
H	-2.295877	-4.454773	-0.322210
H	-4.286623	-0.329460	1.525594
H	-6.611434	-1.252998	3.848342
H	-7.528057	-1.073420	2.366733
H	-6.229210	0.062639	2.738103
H	-5.930577	-3.712872	3.138061
H	-5.192345	-3.952446	1.555194
H	-6.894646	-3.512455	1.691662
H	1.136820	-0.576399	-2.097657
H	1.238186	-2.032251	-1.102564
H	1.871490	1.515597	-1.296353
H	1.406874	-1.727622	1.459824
H	2.464640	-0.367376	3.223638
H	3.259428	1.926604	2.725654
H	2.976767	5.348897	-0.802979
H	4.858152	1.504709	-0.664457
H	4.414474	5.977393	-2.713841
H	6.271764	2.128864	-2.572159
H	6.063118	4.364350	-3.613470

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	C14	1.429555
O1	C10	1.335966
O2	C10	1.204525
O3	C18	1.365679
O3	C21	1.363387
C4	C7	1.509431
C4	C8	1.508763
C4	C5	1.496996
C4	C6	1.521020
C5	C9	1.485891
C5	C6	1.507921
C5	H27	1.087316
C6	H28	1.084838
C6	C10	1.478707
C7	H31	1.089048
C7	H29	1.091898
C7	H30	1.091279
C8	H34	1.086676
C8	H32	1.091695
C8	H33	1.091976
C9	H35	1.086219
C9	C11	1.333339
C11	C12	1.498220
C11	C13	1.498298
C12	H38	1.089180
C12	H37	1.092786
C12	H36	1.092776
C13	H40	1.088258
C13	H41	1.092772
C13	H39	1.092970
C14	C15	1.503032
C14	H42	1.090024
C14	H43	1.090680
C15	C17	1.393369
C15	C16	1.388354
C16	C18	1.389422
C16	H44	1.083915
C17	C19	1.384806
C17	H45	1.081096
C18	C20	1.384888
C19	C20	1.387370
C19	H46	1.081885
C20	H47	1.081951
C21	C22	1.388599
C21	C23	1.390188
C22	H48	1.082123
C22	C24	1.385798
C23	C25	1.386534
C23	H49	1.082182
C24	H50	1.082056
C24	C26	1.387323
C25	H51	1.082141
C25	C26	1.386618
C26	H52	1.081413

Total SCF energy

	Value	Units
Total Energy	-1117.84732100	Eh
Nuclear Repulsion	2148.48743257	Eh
Electronic Energy	-3266.33475357	Eh
One Electron Energy	-5785.68769157	Eh
Two Electron Energy	2519.35293800	Eh
Potential Energy	-2230.70354998	Eh
Kinetic Energy	1112.85622898	Eh
Virial Ratio	2.00448494
Dispersion correction	-0.023465145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.70948	34.29707	-0.41242
y	-18.15632	18.18267	0.02635
z	2.27401	-2.62202	-0.34800
μ [Debye]			1.37325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.847321	Eh
Final Single Point Energy	-1117.87078614
Nuclear Repulsion	2148.48743257	Eh
Dispersion correction	-0.023465145	Eh

Report data

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