Resmethrin_RR_CONF23_gas

Title:	Resmethrin_RR_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409617
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_CONF23_gas
O	1.736928	-2.123128	-1.101336
O	2.227131	-1.887543	1.067894
O	-1.956991	-2.506366	1.245588
C	3.842219	0.627387	0.210091
C	2.432558	1.056753	0.449784
C	2.712130	-0.117623	-0.471008
C	4.697297	1.462125	-0.714713
C	4.626191	0.002807	1.338571
C	1.895162	2.334709	-0.081131
C	2.232316	-1.450401	-0.053231
C	0.797098	2.491328	-0.823049
C	0.367416	3.852004	-1.282731
C	-0.093629	1.370876	-1.267300
C	0.968100	-3.291918	-0.804383
C	-0.346283	-2.911148	-0.221905
C	-1.412014	-2.216655	-0.876601
C	-0.739843	-3.047893	1.064808
C	-2.360296	-1.990865	0.062145
C	-3.643780	-1.238167	0.041481
C	-3.459277	0.249735	0.247846
C	-4.019869	1.159023	-0.641207
C	-2.722245	0.738570	1.323813
C	-3.854944	2.526063	-0.462535
C	-2.551467	2.101397	1.502357
C	-3.118757	3.001893	0.610660
H	2.040870	0.760276	1.420768
H	2.601144	0.082638	-1.530369
H	5.485851	0.853596	-1.160768
H	5.178369	2.273898	-0.165120
H	4.118882	1.908374	-1.523653
H	5.379755	-0.688218	0.956011
H	3.999879	-0.543072	2.038407
H	5.150102	0.784539	1.892433
H	2.454907	3.225212	0.194423
H	-0.627406	4.090886	-0.899034
H	1.054299	4.634077	-0.960750
H	0.297510	3.892760	-2.372905
H	0.025729	1.185232	-2.338601
H	0.087365	0.436838	-0.743132
H	-1.141052	1.633123	-1.110282
H	1.513968	-3.963015	-0.139116
H	0.845293	-3.792643	-1.764399
H	-1.449944	-1.905701	-1.908501
H	-0.261425	-3.478790	1.928643
H	-4.313893	-1.639197	0.807213
H	-4.138439	-1.411047	-0.915956
H	-4.592183	0.796406	-1.487050
H	-2.269676	0.050654	2.026834
H	-4.299983	3.217577	-1.166143
H	-1.967779	2.462502	2.338781
H	-2.985402	4.066363	0.752818

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	1.340334
O1	C14	1.430157
O2	C10	1.203346
O3	C17	1.344389
O3	C18	1.352381
C4	C8	1.509364
C4	C6	1.515268
C4	C7	1.511029
C4	C5	1.492968
C5	H26	1.088176
C5	C9	1.484532
C5	C6	1.518281
C6	C10	1.476840
C6	H27	1.083821
C7	H29	1.091997
C7	H30	1.089994
C7	H28	1.091371
C8	H32	1.086288
C8	H31	1.091662
C8	H33	1.091948
C9	H34	1.087309
C9	C11	1.334435
C11	C12	1.499124
C11	C13	1.498722
C12	H36	1.089550
C12	H37	1.093173
C12	H35	1.092684
C13	H39	1.086249
C13	H38	1.093799
C13	H40	1.091111
C14	H42	1.089696
C14	H41	1.091294
C14	C15	1.487235
C15	C16	1.430640
C15	C17	1.352486
C16	H43	1.078401
C16	C18	1.353316
C17	H44	1.077389
C18	C19	1.488057
C19	C20	1.513433
C19	H46	1.091449
C19	H45	1.093719
C20	C22	1.392796
C20	C21	1.389778
C21	C23	1.388496
C21	H47	1.083736
C22	C24	1.385042
C22	H48	1.082721
C23	C25	1.385689
C23	H49	1.082273
C24	H50	1.081986
C24	C25	1.388465
C25	H51	1.082169

Total SCF energy

	Value	Units
Total Energy	-1079.72960003	Eh
Nuclear Repulsion	2238.13563945	Eh
Electronic Energy	-3317.86523949	Eh
One Electron Energy	-5914.76132056	Eh
Two Electron Energy	2596.89608107	Eh
Potential Energy	-2154.64518788	Eh
Kinetic Energy	1074.91558785	Eh
Virial Ratio	2.00447850
Dispersion correction	-0.028921413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51129	-11.91707	-0.40577
y	17.99760	-17.67526	0.32233
z	-5.69148	5.02165	-0.66983
μ [Debye]			2.15262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72960003	Eh
Final Single Point Energy	-1079.75852145
Nuclear Repulsion	2238.13563945	Eh
Dispersion correction	-0.028921413	Eh

Report data

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