Phenothrin_RR_CONF396_gas

Title:	Phenothrin_RR_CONF396_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410769
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_CONF396_gas
O	-0.174014	-0.660628	1.759213
O	-0.521800	-2.631076	0.757766
O	4.046334	1.650934	-0.563880
C	-2.490124	-0.896790	-0.968890
C	-3.253898	-1.728688	0.018566
C	-2.109771	-0.861633	0.499749
C	-3.108814	0.363969	-1.523811
C	-1.615173	-1.607079	-1.973044
C	-4.633140	-1.415262	0.431745
C	-0.872936	-1.504484	0.993229
C	-5.637471	-2.279150	0.598848
C	-6.994720	-1.802286	1.023120
C	-5.537970	-3.760340	0.393920
C	1.101152	-1.104869	2.224347
C	2.146237	-0.975341	1.152532
C	2.593681	0.291338	0.793921
C	2.656507	-2.093927	0.506263
C	3.541361	0.434545	-0.209228
C	3.616508	-1.941918	-0.482710
C	4.058196	-0.682033	-0.851271
C	3.223470	2.733536	-0.662687
C	1.944179	2.652785	-1.200421
C	3.736582	3.955937	-0.251463
C	1.182792	3.805470	-1.316098
C	2.967246	5.101245	-0.382209
C	1.685911	5.032435	-0.908926
H	-3.000409	-2.782176	-0.017640
H	-2.376190	0.052658	1.018920
H	-2.332739	1.034005	-1.898206
H	-3.688304	0.918584	-0.787172
H	-3.774707	0.127932	-2.355665
H	-1.210047	-2.542601	-1.596432
H	-0.774875	-0.978050	-2.274661
H	-2.197019	-1.831371	-2.868978
H	-4.845980	-0.367307	0.621843
H	-7.753868	-2.067670	0.282863
H	-7.026573	-0.722164	1.161695
H	-7.300249	-2.269718	1.962683
H	-5.804928	-4.292934	1.309974
H	-4.548499	-4.097066	0.094608
H	-6.243798	-4.090043	-0.372433
H	1.044670	-2.129105	2.596261
H	1.331037	-0.450372	3.065157
H	2.202391	1.166139	1.300360
H	2.294672	-3.078602	0.768785
H	4.015836	-2.813323	-0.984316
H	4.802211	-0.555900	-1.626698
H	1.544163	1.701900	-1.528211
H	4.735963	4.001030	0.160979
H	0.186901	3.740078	-1.734332
H	3.372555	6.052238	-0.062610
H	1.085958	5.927130	-1.004259

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	1.428197
O1	C10	1.336906
O2	C10	1.203307
O3	C21	1.363413
O3	C18	1.363957
C4	C8	1.509429
C4	C7	1.510042
C4	C6	1.517500
C4	C5	1.500158
C5	H27	1.084161
C5	C9	1.473520
C5	C6	1.514050
C6	H28	1.084641
C6	C10	1.478696
C7	H30	1.089056
C7	H31	1.091379
C7	H29	1.091518
C8	H33	1.092131
C8	H34	1.091581
C8	H32	1.086814
C9	H35	1.086116
C9	C11	1.335255
C11	C13	1.498606
C11	C12	1.499844
C12	H36	1.093030
C12	H38	1.092986
C12	H37	1.089441
C13	H39	1.092739
C13	H41	1.092792
C13	H40	1.087210
C14	H43	1.090034
C14	H42	1.091132
C14	C15	1.502587
C15	C16	1.390426
C15	C17	1.388983
C16	H44	1.083912
C16	C18	1.387413
C17	H45	1.081401
C17	C19	1.386642
C18	C20	1.387834
C19	H46	1.081859
C19	C20	1.385004
C20	H47	1.082014
C21	C23	1.388039
C21	C22	1.390059
C22	H48	1.082424
C22	C24	1.386281
C23	H49	1.082083
C23	C25	1.385894
C24	H50	1.082125
C24	C26	1.387213
C25	H51	1.082038
C25	C26	1.387078
C26	H52	1.081439

Total SCF energy

	Value	Units
Total Energy	-1117.84838843	Eh
Nuclear Repulsion	2224.23317855	Eh
Electronic Energy	-3342.08156698	Eh
One Electron Energy	-5937.10138843	Eh
Two Electron Energy	2595.01982145	Eh
Potential Energy	-2230.70812057	Eh
Kinetic Energy	1112.85973214	Eh
Virial Ratio	2.00448274
Dispersion correction	-0.023673784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.65184	33.09293	-0.55891
y	-8.61204	9.00833	0.39629
z	-4.53344	4.56570	0.03226
μ [Debye]			1.74344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84838843	Eh
Final Single Point Energy	-1117.87206221
Nuclear Repulsion	2224.23317855	Eh
Dispersion correction	-0.023673784	Eh

Report data

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