Resmethrin_RR_CONF119_gas

Title:	Resmethrin_RR_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445605
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_CONF119_gas
O	1.748065	-2.323537	-0.966095
O	2.208063	-1.685887	1.129504
O	-2.563838	-2.526763	-0.501370
C	4.015362	0.454482	-0.274052
C	2.690978	1.045177	0.099289
C	2.744170	-0.247780	-0.703017
C	4.827127	1.076120	-1.386467
C	4.878439	-0.118566	0.824051
C	2.136331	2.266352	-0.508436
C	2.229040	-1.473694	-0.056787
C	1.344700	3.166716	0.082155
C	0.870869	4.376695	-0.667780
C	0.857639	3.090564	1.497893
C	0.977129	-3.435322	-0.492108
C	-0.416639	-3.003903	-0.204602
C	-0.890563	-2.255934	0.920539
C	-1.485832	-3.132494	-1.025257
C	-2.193761	-1.985453	0.679282
C	-3.186411	-1.147210	1.395031
C	-3.486408	0.146204	0.668047
C	-2.454734	0.936995	0.168745
C	-4.796615	0.574249	0.497330
C	-2.730383	2.127217	-0.484343
C	-5.076004	1.767749	-0.154137
C	-4.043050	2.548372	-0.647461
H	2.425201	0.878885	1.136976
H	2.506969	-0.167617	-1.757835
H	4.218825	1.416877	-2.223335
H	5.543316	0.353522	-1.781057
H	5.389933	1.934639	-1.015868
H	4.300004	-0.516314	1.653574
H	5.536747	0.659461	1.214845
H	5.510511	-0.922385	0.440655
H	2.398439	2.443880	-1.546940
H	-0.220830	4.434165	-0.676821
H	1.222099	5.295225	-0.190864
H	1.216129	4.383998	-1.700736
H	1.224599	2.224484	2.043364
H	1.155319	3.981743	2.055290
H	-0.234659	3.057668	1.526063
H	1.449709	-3.887987	0.380341
H	0.997437	-4.159973	-1.305573
H	-0.320735	-1.947316	1.780849
H	-1.616213	-3.614352	-1.981082
H	-2.782115	-0.929378	2.386847
H	-4.115380	-1.700379	1.558084
H	-1.425524	0.614274	0.276233
H	-5.611005	-0.034677	0.871934
H	-1.914565	2.721341	-0.876357
H	-6.103612	2.082482	-0.281386
H	-4.258310	3.475855	-1.161629

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	C14	1.433552
O1	C10	1.334320
O2	C10	1.205302
O3	C18	1.350523
O3	C17	1.342931
C4	C6	1.514302
C4	C8	1.509674
C4	C7	1.510915
C4	C5	1.497430
C5	H26	1.084013
C5	C9	1.472492
C5	C6	1.522584
C6	C10	1.478458
C6	H27	1.084127
C7	H28	1.089263
C7	H30	1.091398
C7	H29	1.091227
C8	H32	1.091520
C8	H31	1.086692
C8	H33	1.092077
C9	H34	1.085683
C9	C11	1.336463
C11	C13	1.499114
C11	C12	1.500322
C12	H35	1.093248
C12	H36	1.092936
C12	H37	1.089154
C13	H40	1.093156
C13	H39	1.092476
C13	H38	1.087333
C14	H42	1.089613
C14	H41	1.090598
C14	C15	1.487068
C15	C17	1.353951
C15	C16	1.431783
C16	H43	1.077071
C16	C18	1.352660
C17	H44	1.078326
C18	C19	1.483341
C19	H45	1.092980
C19	H46	1.093419
C19	C20	1.513745
C20	C22	1.388888
C20	C21	1.392481
C21	H47	1.083963
C21	C23	1.385328
C22	C24	1.388132
C22	H48	1.083674
C23	H49	1.082690
C23	C25	1.388191
C24	H50	1.082233
C24	C25	1.385545
C25	H51	1.082095

Total SCF energy

	Value	Units
Total Energy	-1079.73200545	Eh
Nuclear Repulsion	2170.48262425	Eh
Electronic Energy	-3250.21462970	Eh
One Electron Energy	-5779.18142738	Eh
Two Electron Energy	2528.96679768	Eh
Potential Energy	-2154.64300672	Eh
Kinetic Energy	1074.91100127	Eh
Virial Ratio	2.00448503
Dispersion correction	-0.024909757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.44987	-15.45501	-0.00514
y	20.68328	-20.39662	0.28665
z	0.90220	-1.26146	-0.35926
μ [Debye]			1.16830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73200545	Eh
Final Single Point Energy	-1079.7569152
Nuclear Repulsion	2170.48262425	Eh
Dispersion correction	-0.024909757	Eh

Report data

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