Resmethrin_RR_CONF133_gas

Title:	Resmethrin_RR_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445599
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_CONF133_gas
O	1.674097	-1.997734	-0.710866
O	2.462531	-1.278916	1.256136
O	-1.739636	-0.334190	1.544080
C	4.844380	-0.182273	-0.460591
C	3.844304	0.903952	-0.256506
C	3.385923	-0.442188	-0.787798
C	5.760497	-0.108613	-1.659307
C	5.494236	-0.817468	0.743808
C	3.787493	2.107327	-1.125296
C	2.493826	-1.265710	0.052683
C	2.671725	2.690962	-1.565706
C	2.722700	3.912378	-2.433001
C	1.294156	2.192519	-1.249285
C	0.595421	-2.658975	-0.045007
C	-0.461234	-1.686481	0.339043
C	-1.324017	-0.952278	-0.536499
C	-0.761339	-1.255125	1.585042
C	-2.076486	-0.148773	0.250484
C	-3.161100	0.825273	-0.039603
C	-4.497573	0.380311	0.502809
C	-5.311151	-0.467612	-0.240209
C	-4.922502	0.780869	1.763560
C	-6.528071	-0.901073	0.261857
C	-6.138855	0.347934	2.270590
C	-6.946212	-0.492851	1.520088
H	3.572359	1.068562	0.783735
H	3.153244	-0.474398	-1.845907
H	5.277272	0.339668	-2.527529
H	6.096043	-1.106870	-1.945154
H	6.648493	0.484564	-1.430768
H	4.842852	-0.838609	1.613371
H	6.393052	-0.257847	1.010578
H	5.798677	-1.843192	0.526789
H	4.741188	2.551714	-1.397030
H	3.744877	4.220329	-2.649772
H	2.215289	3.737625	-3.385293
H	2.211147	4.753404	-1.958573
H	0.787912	1.847325	-2.154753
H	1.282402	1.376093	-0.531394
H	0.679957	2.999198	-0.841852
H	0.952688	-3.212993	0.824585
H	0.221856	-3.378168	-0.773608
H	-1.372809	-1.019409	-1.611609
H	-0.354155	-1.495446	2.553216
H	-3.216926	0.949435	-1.122488
H	-2.902037	1.805924	0.370286
H	-4.987754	-0.794005	-1.221804
H	-4.295897	1.436697	2.355707
H	-7.152018	-1.557127	-0.330930
H	-6.456135	0.668987	3.254133
H	-7.896771	-0.828265	1.913300

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	1.338216
O1	C14	1.429738
O2	C10	1.203932
O3	C18	1.349533
O3	C17	1.344196
C4	C7	1.510502
C4	C6	1.517141
C4	C8	1.508762
C4	C5	1.490533
C5	H26	1.087728
C5	C9	1.485306
C5	C6	1.518050
C6	C10	1.476629
C6	H27	1.083869
C7	H28	1.090079
C7	H29	1.091245
C7	H30	1.092074
C8	H32	1.091885
C8	H33	1.091738
C8	H31	1.086687
C9	H34	1.086671
C9	C11	1.333990
C11	C12	1.498885
C11	C13	1.498754
C12	H35	1.089344
C12	H36	1.093099
C12	H37	1.092746
C13	H39	1.087224
C13	H40	1.092691
C13	H38	1.093304
C14	H41	1.091222
C14	H42	1.089793
C14	C15	1.486526
C15	C17	1.352274
C15	C16	1.431790
C16	H43	1.078308
C16	C18	1.353208
C17	H44	1.077457
C18	C19	1.486373
C19	C20	1.509424
C19	H45	1.091409
C19	H46	1.093983
C20	C21	1.390309
C20	C22	1.389426
C21	C23	1.385948
C21	H47	1.083811
C22	H48	1.083228
C22	C24	1.387093
C23	C25	1.387311
C23	H49	1.082180
C24	H50	1.082173
C24	C25	1.386361
C25	H51	1.081980

Total SCF energy

	Value	Units
Total Energy	-1079.73123938	Eh
Nuclear Repulsion	2103.74175794	Eh
Electronic Energy	-3183.47299732	Eh
One Electron Energy	-5645.87671855	Eh
Two Electron Energy	2462.40372123	Eh
Potential Energy	-2154.65627066	Eh
Kinetic Energy	1074.92503128	Eh
Virial Ratio	2.00447120
Dispersion correction	-0.024011444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10025	-19.30364	-0.20339
y	11.61661	-11.43540	0.18122
z	-10.52740	9.77612	-0.75128
μ [Debye]			2.03126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73123938	Eh
Final Single Point Energy	-1079.75525083
Nuclear Repulsion	2103.74175794	Eh
Dispersion correction	-0.024011444	Eh

Report data

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