Phenothrin_RR_CONF525_gas

Title:	Phenothrin_RR_CONF525_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417554
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF525_gas
O	-0.240144	-1.708708	1.702236
O	-0.460508	-2.961169	-0.139578
O	2.235786	2.678761	0.382411
C	-3.062069	-1.222441	-0.416111
C	-3.409103	-2.613479	0.021211
C	-2.363570	-1.845555	0.783266
C	-4.020695	-0.101781	-0.097950
C	-2.324178	-1.023822	-1.717320
C	-4.699656	-2.944238	0.679878
C	-0.944952	-2.250923	0.701856
C	-5.848228	-3.155479	0.036523
C	-7.104524	-3.510359	0.772624
C	-5.979754	-3.066288	-1.453326
C	1.177725	-1.867845	1.655062
C	1.789812	-0.908752	0.673296
C	1.798703	0.450625	0.966299
C	2.316518	-1.352214	-0.532163
C	2.319807	1.357159	0.057581
C	2.844810	-0.438937	-1.432978
C	2.845588	0.917047	-1.152180
C	3.250820	3.532516	0.067388
C	2.897358	4.811488	-0.338472
C	4.589199	3.179503	0.194612
C	3.887869	5.740265	-0.616632
C	5.568993	4.115462	-0.098008
C	5.226855	5.396689	-0.504776
H	-2.997161	-3.395566	-0.611805
H	-2.659556	-1.433698	1.742520
H	-4.522454	-0.240297	0.858644
H	-4.796633	-0.032826	-0.863174
H	-3.495414	0.854288	-0.068787
H	-1.689392	-1.866332	-1.979361
H	-1.696140	-0.131747	-1.678415
H	-3.043901	-0.882780	-2.526582
H	-4.689912	-3.034716	1.762405
H	-6.948992	-3.557470	1.849740
H	-7.491208	-4.479358	0.447340
H	-7.893621	-2.779819	0.577903
H	-5.057896	-2.755685	-1.941291
H	-6.762704	-2.356740	-1.731949
H	-6.273036	-4.031197	-1.874800
H	1.448723	-2.898162	1.418866
H	1.514940	-1.651919	2.668955
H	1.390029	0.816495	1.900767
H	2.294976	-2.406070	-0.773838
H	3.248235	-0.784190	-2.375592
H	3.245751	1.623043	-1.868243
H	1.850669	5.070994	-0.427636
H	4.866469	2.185689	0.521738
H	3.607887	6.737308	-0.930171
H	6.610268	3.838470	0.001208
H	5.997230	6.121846	-0.728608

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	1.427551
O1	C10	1.338474
O2	C10	1.202974
O3	C21	1.363243
O3	C18	1.363527
C4	C7	1.508665
C4	C8	1.508999
C4	C6	1.521406
C4	C5	1.498890
C5	H27	1.087228
C5	C9	1.486193
C5	C6	1.504518
C6	H28	1.085082
C6	C10	1.477643
C7	H31	1.091255
C7	H29	1.089046
C7	H30	1.091972
C8	H33	1.091670
C8	H32	1.086942
C8	H34	1.092153
C9	C11	1.333321
C9	H35	1.086345
C11	C12	1.498687
C11	C13	1.498300
C12	H36	1.089306
C12	H38	1.092831
C12	H37	1.092837
C13	H40	1.092749
C13	H39	1.088304
C13	H41	1.093025
C14	C15	1.502789
C14	H42	1.091229
C14	H43	1.090100
C15	C16	1.390624
C15	C17	1.388240
C16	H44	1.083562
C16	C18	1.385324
C17	C19	1.387312
C17	H45	1.081427
C18	C20	1.390563
C19	C20	1.384753
C19	H46	1.081884
C20	H47	1.082269
C21	C23	1.389987
C21	C22	1.387598
C22	C24	1.386042
C22	H48	1.082059
C23	C25	1.386233
C23	H49	1.082385
C24	C26	1.386881
C24	H50	1.082031
C25	H51	1.082045
C25	C26	1.387105
C26	H52	1.081402

Total SCF energy

	Value	Units
Total Energy	-1117.84725671	Eh
Nuclear Repulsion	2175.64910185	Eh
Electronic Energy	-3293.49635856	Eh
One Electron Energy	-5840.15261548	Eh
Two Electron Energy	2546.65625693	Eh
Potential Energy	-2230.71317217	Eh
Kinetic Energy	1112.86591546	Eh
Virial Ratio	2.00447614
Dispersion correction	-0.024169336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.78280	31.69126	-0.09153
y	-10.44216	10.80944	0.36729
z	-6.42948	6.39612	-0.03335
μ [Debye]			0.96585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84725671	Eh
Final Single Point Energy	-1117.87142605
Nuclear Repulsion	2175.64910185	Eh
Dispersion correction	-0.024169336	Eh

Report data

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