Resmethrin_RR_CONF306_gas

Title:	Resmethrin_RR_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409592
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_CONF306_gas
O	1.312466	-1.626998	-1.031443
O	2.598660	-1.805106	0.790513
O	-1.434473	-1.454301	2.387636
C	4.527783	0.053618	-0.849198
C	3.752763	0.857757	0.138677
C	3.015036	-0.071555	-0.804142
C	5.074577	0.745777	-2.075467
C	5.408901	-1.067443	-0.355506
C	3.605110	2.330440	0.015246
C	2.323966	-1.251499	-0.243941
C	2.481132	3.020518	0.213688
C	2.450824	4.513061	0.076543
C	1.173517	2.390955	0.586515
C	0.440448	-2.641068	-0.521356
C	-0.517561	-2.080320	0.468992
C	-1.733651	-1.374714	0.197705
C	-0.394100	-2.086729	1.816767
C	-2.247290	-1.020974	1.398846
C	-3.475139	-0.281979	1.804857
C	-4.327575	0.061671	0.614337
C	-4.214140	1.297353	-0.011202
C	-5.224363	-0.868792	0.099171
C	-4.984346	1.601871	-1.124611
C	-5.994710	-0.569722	-1.013653
C	-5.877057	0.668511	-1.628621
H	3.806270	0.481044	1.157674
H	2.492549	0.401484	-1.627762
H	4.421374	1.542660	-2.431334
H	5.205095	0.033541	-2.891800
H	6.050865	1.187678	-1.865065
H	5.036614	-1.525813	0.556900
H	6.410575	-0.683298	-0.152923
H	5.504773	-1.850851	-1.109920
H	4.508000	2.882886	-0.231459
H	3.420662	4.919431	-0.207775
H	1.722125	4.822561	-0.676983
H	2.148890	4.987398	1.013557
H	0.422208	2.565395	-0.188104
H	1.240595	1.318318	0.749929
H	0.782735	2.840015	1.502875
H	1.015446	-3.461921	-0.091124
H	-0.086691	-3.019011	-1.396639
H	-2.166006	-1.164417	-0.767198
H	0.363784	-2.478786	2.474609
H	-3.198604	0.630330	2.342702
H	-4.050235	-0.885734	2.513910
H	-3.516073	2.029826	0.376590
H	-5.317328	-1.838206	0.574245
H	-4.888595	2.570518	-1.597483
H	-6.689976	-1.303572	-1.399809
H	-6.480419	0.905064	-2.495041

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	1.335774
O1	C14	1.431413
O2	C10	1.205003
O3	C17	1.344705
O3	C18	1.351351
C4	C7	1.510564
C4	C8	1.508933
C4	C6	1.518585
C4	C5	1.491037
C5	C9	1.485204
C5	H26	1.087718
C5	C6	1.515510
C6	H27	1.084024
C6	C10	1.477725
C7	H28	1.090109
C7	H30	1.092101
C7	H29	1.091199
C8	H32	1.091768
C8	H31	1.086824
C8	H33	1.091815
C9	H34	1.086863
C9	C11	1.333759
C11	C12	1.499137
C11	C13	1.498401
C12	H37	1.092774
C12	H36	1.092975
C12	H35	1.089293
C13	H39	1.087085
C13	H40	1.092740
C13	H38	1.093128
C14	H41	1.090652
C14	C15	1.487618
C14	H42	1.089420
C15	C16	1.431905
C15	C17	1.353433
C16	H43	1.078051
C16	C18	1.353402
C17	H44	1.077429
C18	C19	1.489487
C19	H45	1.094558
C19	C20	1.504021
C19	H46	1.094537
C20	C22	1.391182
C20	C21	1.389632
C21	H47	1.083604
C21	C23	1.387670
C22	C24	1.386093
C22	H48	1.083560
C23	H49	1.082152
C23	C25	1.386405
C24	C25	1.387533
C24	H50	1.082149
C25	H51	1.081983

Total SCF energy

	Value	Units
Total Energy	-1079.73278801	Eh
Nuclear Repulsion	2114.79969399	Eh
Electronic Energy	-3194.53248200	Eh
One Electron Energy	-5667.93408000	Eh
Two Electron Energy	2473.40159800	Eh
Potential Energy	-2154.64279644	Eh
Kinetic Energy	1074.91000844	Eh
Virial Ratio	2.00448668
Dispersion correction	-0.023759290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.99715	-17.44998	-0.45283
y	15.67229	-15.22853	0.44376
z	-6.48821	5.93191	-0.55630
μ [Debye]			2.14394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73278801	Eh
Final Single Point Energy	-1079.7565473
Nuclear Repulsion	2114.79969399	Eh
Dispersion correction	-0.023759290	Eh

Report data

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