Phenothrin_RR_CONF98_gas

Title:	Phenothrin_RR_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417502
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_CONF98_gas
O	0.137936	-2.198340	0.294633
O	-0.570239	-1.265090	-1.619447
O	3.277863	1.818606	0.767434
C	-2.311090	0.331345	0.502319
C	-3.153769	-0.592425	-0.311380
C	-1.911588	-1.130954	0.357526
C	-2.783765	0.734796	1.878374
C	-1.528508	1.412619	-0.199413
C	-4.501039	-1.024917	0.142283
C	-0.742861	-1.519757	-0.456845
C	-5.013671	-2.247488	-0.002416
C	-6.394507	-2.575629	0.479290
C	-4.276237	-3.380446	-0.648429
C	1.361025	-2.608930	-0.293432
C	2.505269	-1.693108	0.053558
C	2.315621	-0.333486	0.261590
C	3.788285	-2.224201	0.127689
C	3.408138	0.485456	0.517543
C	4.870330	-1.400601	0.394010
C	4.690059	-0.041310	0.584908
C	2.340436	2.566587	0.117812
C	1.717301	3.567414	0.850832
C	2.046901	2.397140	-1.230425
C	0.802129	4.403966	0.230945
C	1.119842	3.232748	-1.833169
C	0.494666	4.238857	-1.111210
H	-3.046076	-0.463632	-1.386068
H	-2.057710	-1.730751	1.248703
H	-3.331249	-0.061189	2.383106
H	-3.440839	1.605105	1.820523
H	-1.934629	1.005276	2.507947
H	-2.149703	2.303319	-0.310111
H	-1.195333	1.121353	-1.192517
H	-0.648904	1.707269	0.376934
H	-5.120210	-0.261685	0.605753
H	-7.030944	-2.905258	-0.345522
H	-6.876902	-1.722367	0.954624
H	-6.373539	-3.395343	1.202012
H	-4.104642	-4.190710	0.065257
H	-3.313920	-3.083930	-1.059152
H	-4.867556	-3.806323	-1.462436
H	1.260008	-2.680988	-1.378793
H	1.562081	-3.609981	0.090907
H	1.325081	0.100058	0.227978
H	3.943509	-3.286325	-0.018184
H	5.865437	-1.820510	0.456388
H	5.527646	0.610880	0.793109
H	1.960148	3.688628	1.898428
H	2.532733	1.621551	-1.807806
H	0.322773	5.185110	0.806094
H	0.889030	3.094272	-2.881115
H	-0.226309	4.886872	-1.590761

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	1.417869
O1	C10	1.342012
O2	C10	1.202621
O3	C18	1.362610
O3	C21	1.363911
C4	C7	1.509875
C4	C8	1.507984
C4	C5	1.491833
C4	C6	1.522789
C5	C9	1.485933
C5	H27	1.087722
C5	C6	1.510120
C6	H28	1.084115
C6	C10	1.476581
C7	H29	1.089993
C7	H31	1.091125
C7	H30	1.092031
C8	H34	1.092107
C8	H33	1.087243
C8	H32	1.091551
C9	H35	1.086600
C9	C11	1.333570
C11	C12	1.498808
C11	C13	1.498244
C12	H37	1.089359
C12	H38	1.093022
C12	H36	1.092713
C13	H40	1.087506
C13	H41	1.092537
C13	H39	1.093307
C14	C15	1.506130
C14	H42	1.092431
C14	H43	1.090983
C15	C17	1.390570
C15	C16	1.388458
C16	C18	1.389162
C16	H44	1.081785
C17	H45	1.083273
C17	C19	1.385664
C18	C20	1.387567
C19	C20	1.384417
C19	H46	1.081875
C20	H47	1.081782
C21	C23	1.390186
C21	C22	1.388262
C22	C24	1.386225
C22	H48	1.082185
C23	H49	1.082100
C23	C25	1.385994
C24	H50	1.082019
C24	C26	1.386786
C25	C26	1.387200
C25	H51	1.081961
C26	H52	1.081526

Total SCF energy

	Value	Units
Total Energy	-1117.84639134	Eh
Nuclear Repulsion	2302.77431305	Eh
Electronic Energy	-3420.62070440	Eh
One Electron Energy	-6094.24680306	Eh
Two Electron Energy	2673.62609866	Eh
Potential Energy	-2230.69498235	Eh
Kinetic Energy	1112.84859101	Eh
Virial Ratio	2.00449100
Dispersion correction	-0.027589261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.66006	28.30937	-0.35069
y	-5.64980	5.37012	-0.27968
z	2.00892	-1.69179	0.31713
μ [Debye]			1.39632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84639134	Eh
Final Single Point Energy	-1117.87398061
Nuclear Repulsion	2302.77431305	Eh
Dispersion correction	-0.027589261	Eh

Report data

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