Resmethrin_RR_CONF826_gas

Title:	Resmethrin_RR_CONF826_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409510
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_CONF826_gas
O	1.343861	-1.335791	0.922016
O	1.753785	-1.624776	-1.258482
O	-2.508562	-2.155535	-1.135015
C	2.130521	1.521055	-0.924253
C	3.408984	0.820076	-1.290898
C	2.589996	0.312340	-0.130910
C	2.184339	2.850999	-0.211162
C	0.955332	1.406709	-1.864493
C	4.737715	1.415488	-1.053038
C	1.871960	-0.977340	-0.251547
C	5.743991	1.499736	-1.926477
C	7.048175	2.130721	-1.537634
C	5.696188	0.994756	-3.336713
C	0.497044	-2.488294	0.922021
C	-0.827098	-2.201823	0.308778
C	-1.882918	-1.397551	0.847538
C	-1.270243	-2.622647	-0.897434
C	-2.875689	-1.405384	-0.072514
C	-4.221235	-0.769267	-0.130523
C	-4.517879	0.010104	1.120424
C	-5.056839	-0.623064	2.235099
C	-4.231882	1.368215	1.196642
C	-5.309511	0.085912	3.399255
C	-4.482460	2.081766	2.359373
C	-5.023365	1.441867	3.464136
H	3.326093	0.197795	-2.174893
H	2.952349	0.532997	0.867794
H	1.249419	3.034704	0.320972
H	2.326930	3.663157	-0.926180
H	2.991803	2.911564	0.517093
H	0.012099	1.480880	-1.319028
H	0.945386	0.471727	-2.419866
H	0.983443	2.222909	-2.588908
H	4.908267	1.820507	-0.059647
H	7.281102	2.982297	-2.182023
H	7.044122	2.482687	-0.506644
H	7.874908	1.423953	-1.646632
H	5.911487	1.802639	-4.039970
H	6.460287	0.231073	-3.499644
H	4.736949	0.566395	-3.615831
H	0.389442	-2.747001	1.975084
H	0.984897	-3.324319	0.417485
H	-1.894959	-0.882342	1.794313
H	-0.815655	-3.222166	-1.668854
H	-4.986238	-1.537100	-0.283282
H	-4.279123	-0.110891	-1.003123
H	-5.280162	-1.682401	2.190226
H	-3.808482	1.873203	0.336541
H	-5.733290	-0.420660	4.256470
H	-4.257067	3.139355	2.401154
H	-5.223021	1.997144	4.371071

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	1.335899
O1	C14	1.430162
O2	C10	1.202937
O3	C17	1.344646
O3	C18	1.351450
C4	C8	1.509369
C4	C7	1.510015
C4	C6	1.517070
C4	C5	1.503419
C5	C9	1.475337
C5	H26	1.084229
C5	C6	1.508015
C6	C10	1.481014
C6	H27	1.085080
C7	H30	1.089046
C7	H28	1.091325
C7	H29	1.091414
C8	H33	1.091673
C8	H31	1.092118
C8	H32	1.087534
C9	C11	1.335135
C9	H34	1.086257
C11	C12	1.500079
C11	C13	1.498685
C12	H37	1.093110
C12	H35	1.093011
C12	H36	1.089420
C13	H40	1.086986
C13	H39	1.092523
C13	H38	1.092520
C14	C15	1.487106
C14	H41	1.089701
C14	H42	1.091556
C15	C16	1.432436
C15	C17	1.352190
C16	H43	1.077946
C16	C18	1.353570
C17	H44	1.077572
C18	C19	1.489464
C19	H45	1.094592
C19	C20	1.503424
C19	H46	1.094642
C20	C21	1.390640
C20	C22	1.389989
C21	C23	1.386272
C21	H47	1.083550
C22	C24	1.387043
C22	H48	1.083538
C23	H49	1.082137
C23	C25	1.387337
C24	H50	1.082147
C24	C25	1.386561
C25	H51	1.082001

Total SCF energy

	Value	Units
Total Energy	-1079.73325078	Eh
Nuclear Repulsion	2082.02473775	Eh
Electronic Energy	-3161.75798853	Eh
One Electron Energy	-5602.38910300	Eh
Two Electron Energy	2440.63111447	Eh
Potential Energy	-2154.64504047	Eh
Kinetic Energy	1074.91178969	Eh
Virial Ratio	2.00448545
Dispersion correction	-0.022714956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.64360	-22.77679	-0.13319
y	17.46713	-16.97908	0.48805
z	-7.59614	8.07025	0.47411
μ [Debye]			1.76232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73325078	Eh
Final Single Point Energy	-1079.75596574
Nuclear Repulsion	2082.02473775	Eh
Dispersion correction	-0.022714956	Eh

Report data

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