Phenothrin_RR_CONF183_gas

Title:	Phenothrin_RR_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417645
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_CONF183_gas
O	0.236577	-1.123531	1.891125
O	-0.252194	-2.687606	0.367963
O	3.723367	1.805176	-0.696446
C	-2.257737	-0.437689	-0.547163
C	-2.993346	-1.558044	0.129378
C	-1.808175	-0.927146	0.818141
C	-2.876861	0.938334	-0.586472
C	-1.445134	-0.753573	-1.779132
C	-4.342407	-1.387832	0.705986
C	-0.553721	-1.693532	0.973536
C	-5.429441	-2.103105	0.409585
C	-6.739094	-1.830026	1.086556
C	-5.464886	-3.214642	-0.594636
C	1.552977	-1.655936	2.022230
C	2.426111	-1.247368	0.868695
C	2.648928	0.104444	0.629942
C	3.002549	-2.197570	0.037430
C	3.439663	0.495941	-0.440550
C	3.812943	-1.797391	-1.014212
C	4.028404	-0.453011	-1.265264
C	2.754932	2.758280	-0.591222
C	3.152094	4.010248	-0.141848
C	1.435027	2.533332	-0.965364
C	2.226079	5.038547	-0.068164
C	0.518675	3.569831	-0.878663
C	0.904516	4.824091	-0.430006
H	-2.778489	-2.536686	-0.286021
H	-2.023634	-0.249138	1.637235
H	-3.560274	1.026056	-1.432738
H	-2.102749	1.699637	-0.700314
H	-3.439489	1.178171	0.314501
H	-0.608317	-0.059125	-1.884671
H	-2.070658	-0.648849	-2.667455
H	-1.038073	-1.761428	-1.775222
H	-4.448483	-0.602937	1.449613
H	-6.669202	-1.014132	1.804847
H	-7.097677	-2.714720	1.618850
H	-7.512145	-1.571284	0.358580
H	-6.194929	-2.999036	-1.378028
H	-5.780507	-4.149455	-0.125852
H	-4.509068	-3.393246	-1.080479
H	1.528128	-2.742481	2.124524
H	1.927056	-1.237221	2.956914
H	2.203051	0.850331	1.277655
H	2.807385	-3.248254	0.205712
H	4.264484	-2.538657	-1.659948
H	4.648323	-0.131477	-2.091674
H	4.184036	4.170867	0.141278
H	1.122101	1.561208	-1.324430
H	2.541765	6.012632	0.281505
H	-0.507552	3.392536	-1.173361
H	0.183120	5.627233	-0.366610

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	1.426027
O1	C10	1.338447
O2	C10	1.202423
O3	C18	1.363843
O3	C21	1.362845
C4	C7	1.509404
C4	C6	1.518463
C4	C8	1.509256
C4	C5	1.501341
C5	C9	1.476961
C5	H27	1.084647
C5	C6	1.508992
C6	H28	1.084911
C6	C10	1.478225
C7	H31	1.088956
C7	H29	1.091290
C7	H30	1.091692
C8	H32	1.092547
C8	H33	1.091497
C8	H34	1.086962
C9	C11	1.334583
C9	H35	1.086413
C11	C12	1.499351
C11	C13	1.498409
C12	H36	1.089270
C12	H38	1.092934
C12	H37	1.092979
C13	H41	1.086982
C13	H39	1.092315
C13	H40	1.092360
C14	H43	1.090363
C14	C15	1.503308
C14	H42	1.091633
C15	C16	1.390700
C15	C17	1.387864
C16	C18	1.387258
C16	H44	1.083829
C17	C19	1.386662
C17	H45	1.081825
C18	C20	1.388265
C19	C20	1.384488
C19	H46	1.081822
C20	H47	1.081960
C21	C23	1.390228
C21	C22	1.388200
C22	H48	1.082064
C22	C24	1.385760
C23	C25	1.386199
C23	H49	1.082532
C24	H50	1.082020
C24	C26	1.386885
C25	C26	1.386843
C25	H51	1.082323
C26	H52	1.081420

Total SCF energy

	Value	Units
Total Energy	-1117.84716962	Eh
Nuclear Repulsion	2264.19381401	Eh
Electronic Energy	-3382.04098363	Eh
One Electron Energy	-6016.94610413	Eh
Two Electron Energy	2634.90512049	Eh
Potential Energy	-2230.71292540	Eh
Kinetic Energy	1112.86575578	Eh
Virial Ratio	2.00447620
Dispersion correction	-0.025473881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71680	32.18756	-0.52925
y	-5.59422	5.93165	0.33743
z	-3.63916	3.81345	0.17428
μ [Debye]			1.65575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84716962	Eh
Final Single Point Energy	-1117.8726435
Nuclear Repulsion	2264.19381401	Eh
Dispersion correction	-0.025473881	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License