Resmethrin_RR_CONF262_gas

Title:	Resmethrin_RR_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405463
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF262_gas
O	1.158562	-0.427464	1.137793
O	1.989615	-1.596726	-0.579438
O	-2.315206	-2.358103	-0.773801
C	2.649392	1.260851	-1.688753
C	3.880666	0.637519	-1.103122
C	2.607577	0.693987	-0.282165
C	2.556396	2.764642	-1.798742
C	1.960042	0.550367	-2.828405
C	5.055391	1.423046	-0.682981
C	1.905315	-0.567417	0.040844
C	6.338234	1.141634	-0.924066
C	7.427811	2.042047	-0.421032
C	6.823915	-0.051885	-1.689685
C	0.394280	-1.564360	1.553904
C	-0.863355	-1.717352	0.773328
C	-2.124585	-1.087619	1.025367
C	-1.049401	-2.472296	-0.334578
C	-2.967405	-1.515062	0.056158
C	-4.399411	-1.245905	-0.253721
C	-5.015714	-0.283359	0.723684
C	-5.882243	-0.728263	1.714066
C	-4.715885	1.074384	0.658441
C	-6.440836	0.161862	2.620565
C	-5.268183	1.966235	1.563691
C	-6.135341	1.511666	2.547586
H	4.090505	-0.353162	-1.490470
H	2.575726	1.436594	0.507661
H	2.981611	3.283707	-0.940920
H	1.513493	3.074776	-1.883224
H	3.081886	3.115410	-2.688715
H	2.368516	0.904084	-3.776980
H	0.889232	0.763924	-2.830377
H	2.083951	-0.528798	-2.792936
H	4.845731	2.322184	-0.110714
H	8.110665	1.502092	0.239873
H	8.033135	2.426825	-1.245812
H	7.034828	2.895014	0.131069
H	6.025204	-0.691782	-2.056535
H	7.416489	0.261224	-2.552734
H	7.481091	-0.665567	-1.068876
H	0.169189	-1.375069	2.602875
H	1.001193	-2.468988	1.497086
H	-2.367662	-0.410876	1.828494
H	-0.387291	-3.104588	-0.902386
H	-4.959356	-2.186028	-0.252572
H	-4.483896	-0.848811	-1.270909
H	-6.124276	-1.782389	1.778129
H	-4.039309	1.434384	-0.107601
H	-7.116775	-0.201196	3.383645
H	-5.024931	3.018679	1.498408
H	-6.571154	2.207260	3.252597

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	C10	1.334363
O1	C14	1.431715
O2	C10	1.204713
O3	C17	1.344700
O3	C18	1.350894
C4	C7	1.510673
C4	C8	1.509569
C4	C6	1.517094
C4	C5	1.499180
C5	H26	1.084214
C5	C6	1.515887
C5	C9	1.474296
C6	C10	1.479408
C6	H27	1.084576
C7	H28	1.089080
C7	H29	1.091314
C7	H30	1.091435
C8	H31	1.091678
C8	H33	1.086834
C8	H32	1.091900
C9	C11	1.335291
C9	H34	1.086230
C11	C12	1.500322
C11	C13	1.498848
C12	H37	1.089405
C12	H35	1.092994
C12	H36	1.093039
C13	H38	1.087192
C13	H39	1.092719
C13	H40	1.092653
C14	C15	1.488070
C14	H41	1.089421
C14	H42	1.090836
C15	C16	1.432057
C15	C17	1.353517
C16	C18	1.353669
C16	H43	1.077998
C17	H44	1.077306
C18	C19	1.489668
C19	H46	1.095214
C19	H45	1.094244
C19	C20	1.503877
C20	C21	1.389125
C20	C22	1.391984
C21	C23	1.387836
C21	H47	1.083451
C22	H48	1.083594
C22	C24	1.385608
C23	C25	1.385866
C23	H49	1.082126
C24	H50	1.082161
C24	C25	1.388037
C25	H51	1.082046

Total SCF energy

	Value	Units
Total Energy	-1079.73411248	Eh
Nuclear Repulsion	2045.77531706	Eh
Electronic Energy	-3125.50942953	Eh
One Electron Energy	-5529.87132553	Eh
Two Electron Energy	2404.36189600	Eh
Potential Energy	-2154.63704020	Eh
Kinetic Energy	1074.90292772	Eh
Virial Ratio	2.00449453
Dispersion correction	-0.021850623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.65453	-26.75827	-0.10375
y	13.67372	-13.09631	0.57741
z	-8.86260	9.13707	0.27447
μ [Debye]			1.64629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73411248	Eh
Final Single Point Energy	-1079.7559631
Nuclear Repulsion	2045.77531706	Eh
Dispersion correction	-0.021850623	Eh

Report data

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