Phenothrin_RR_CONF123_water

Title:	Phenothrin_RR_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417265
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_CONF123_water
O	0.482577	-2.887614	0.209403
O	-0.175174	-1.275213	1.615426
O	2.782999	2.204841	0.060311
C	-3.078892	-1.983121	0.717943
C	-2.534021	-0.947653	-0.200187
C	-1.730592	-2.224107	0.065026
C	-4.182708	-2.889591	0.226186
C	-3.189807	-1.673153	2.190965
C	-3.073730	-0.675612	-1.553858
C	-0.433192	-2.066912	0.735364
C	-2.399723	-0.039879	-2.516974
C	-3.026879	0.258106	-3.843608
C	-0.986475	0.434141	-2.355926
C	1.869004	-2.604416	0.468572
C	2.279370	-1.404552	-0.336098
C	2.412223	-0.162828	0.270131
C	2.435848	-1.516408	-1.716179
C	2.652446	0.961786	-0.507915
C	2.712422	-0.392391	-2.477522
C	2.803723	0.858538	-1.880692
C	1.844870	2.635261	0.964403
C	0.515974	2.229279	0.922240
C	2.273971	3.550823	1.916182
C	-0.378354	2.739972	1.852814
C	1.364931	4.061551	2.831152
C	0.037326	3.655782	2.809494
H	-2.116857	-0.080485	0.306707
H	-1.736086	-2.951210	-0.738347
H	-5.155473	-2.407069	0.339007
H	-4.203333	-3.811887	0.809157
H	-4.066626	-3.166321	-0.821544
H	-4.193619	-1.301545	2.405929
H	-2.485673	-0.915776	2.526087
H	-3.037334	-2.570269	2.793628
H	-4.093838	-0.989197	-1.755707
H	-3.013669	1.331632	-4.049449
H	-4.060756	-0.082150	-3.897057
H	-2.469868	-0.216761	-4.655148
H	-0.481512	-0.004920	-1.496268
H	-0.951126	1.521189	-2.243692
H	-0.398478	0.198061	-3.245178
H	2.398115	-3.498873	0.144942
H	2.053462	-2.466649	1.534247
H	2.311938	-0.071993	1.344404
H	2.341831	-2.483319	-2.194847
H	2.839103	-0.481534	-3.548210
H	2.995419	1.742418	-2.475374
H	0.167066	1.529210	0.174153
H	3.310506	3.862445	1.937660
H	-1.411256	2.417898	1.819346
H	1.703063	4.775448	3.570732
H	-0.666238	4.050570	3.530089

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	1.438593
O1	C10	1.337468
O2	C10	1.211557
O3	C18	1.372993
O3	C21	1.372126
C4	C8	1.509363
C4	C5	1.487293
C4	C7	1.510603
C4	C6	1.517329
C5	C6	1.531395
C5	H27	1.087634
C5	C9	1.482470
C6	H28	1.083567
C6	C10	1.468778
C7	H29	1.091709
C7	H31	1.089859
C7	H30	1.091288
C8	H33	1.087075
C8	H32	1.091760
C8	H34	1.091452
C9	C11	1.336426
C9	H35	1.086139
C11	C13	1.499300
C11	C12	1.497357
C12	H38	1.092866
C12	H36	1.093162
C12	H37	1.089740
C13	H41	1.091899
C13	H40	1.093398
C13	H39	1.089392
C14	H43	1.090260
C14	H42	1.088461
C14	C15	1.501855
C15	C17	1.393421
C15	C16	1.388179
C16	H44	1.082761
C16	C18	1.388459
C17	C19	1.385478
C17	H45	1.082995
C18	C20	1.384941
C19	C20	1.389016
C19	H46	1.081835
C20	H47	1.082422
C21	C22	1.390167
C21	C23	1.388620
C22	C24	1.388019
C22	H48	1.082344
C23	H49	1.082578
C23	C25	1.387216
C24	C26	1.388069
C24	H50	1.082469
C25	H51	1.082109
C25	C26	1.388399
C26	H52	1.081719

Solvation input


CPCM Dielectric	-0.02907450Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85352722	Eh
Nuclear Repulsion	2362.92533470	Eh
Electronic Energy	-3480.77886192	Eh
One Electron Energy	-6215.85323127	Eh
Two Electron Energy	2735.07436935	Eh
Potential Energy	-2230.65915583	Eh
Kinetic Energy	1112.80562862	Eh
Virial Ratio	2.00453619
Dispersion correction	-0.029393513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.07907	22.49667	-0.58240
y	-5.46258	4.75841	-0.70417
z	-7.73024	6.70131	-1.02893
μ [Debye]			3.49786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85352722	Eh
Final Single Point Energy	-1117.88292073
CPCM Dielectric	-0.0290745	Eh
Nuclear Repulsion	2362.9253347	Eh
Dispersion correction	-0.029393513	Eh

Report data

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