Resmethrin_RS_CONF114_gas

Title:	Resmethrin_RS_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415869
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_RS_CONF114_gas
O	2.030243	2.208360	-0.151098
O	1.580622	0.555742	1.289560
O	-2.069956	3.723179	-0.763228
C	3.690066	-1.045931	-0.355949
C	2.371828	-1.338841	-0.999613
C	2.777323	0.102970	-0.739260
C	3.913990	-1.411875	1.089491
C	4.929314	-1.190760	-1.207685
C	1.251829	-2.004640	-0.283163
C	2.070277	0.934950	0.257066
C	1.198355	-3.316640	-0.049135
C	0.028884	-3.935007	0.655655
C	2.275395	-4.276668	-0.455043
C	1.261369	3.132138	0.625769
C	-0.164716	3.123432	0.204100
C	-1.137442	2.092481	0.410019
C	-0.796998	4.079819	-0.514395
C	-2.268669	2.508406	-0.204716
C	-3.616703	1.896388	-0.366925
C	-3.606619	0.432868	-0.015278
C	-4.251458	-0.037873	1.120436
C	-2.929628	-0.475865	-0.825097
C	-4.228667	-1.388697	1.442032
C	-2.902879	-1.823383	-0.507989
C	-3.554504	-2.284532	0.628640
H	2.428745	-1.590003	-2.056703
H	3.082350	0.659160	-1.617812
H	3.013001	-1.351534	1.691166
H	4.287231	-2.436280	1.149276
H	4.667293	-0.761253	1.537551
H	5.297589	-2.218585	-1.179093
H	4.741562	-0.936756	-2.251912
H	5.730662	-0.543175	-0.847616
H	0.420159	-1.390833	0.043421
H	-0.474139	-4.669124	0.019887
H	-0.704467	-3.189088	0.958640
H	0.352375	-4.471031	1.551471
H	1.879233	-5.042025	-1.127754
H	2.670351	-4.806668	0.415382
H	3.110956	-3.792824	-0.957387
H	1.708367	4.107716	0.435214
H	1.362966	2.913709	1.689560
H	-1.001190	1.166605	0.942951
H	-0.472833	5.030256	-0.907589
H	-3.950765	2.028867	-1.400950
H	-4.347993	2.423516	0.253991
H	-4.777175	0.657506	1.763830
H	-2.411013	-0.121171	-1.707864
H	-4.737275	-1.738114	2.330945
H	-2.367099	-2.514950	-1.145131
H	-3.533701	-3.337617	0.877206

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	1.337824
O1	C14	1.431103
O2	C10	1.203995
O3	C17	1.345188
O3	C18	1.351701
C4	C8	1.510684
C4	C6	1.516575
C4	C5	1.495945
C4	C7	1.507764
C5	C9	1.486939
C5	H26	1.088008
C5	C6	1.520207
C6	C10	1.478097
C6	H27	1.083625
C7	H28	1.085097
C7	H29	1.091920
C7	H30	1.091573
C8	H33	1.091409
C8	H32	1.090953
C8	H31	1.092185
C9	H34	1.084016
C9	C11	1.333781
C11	C13	1.498810
C11	C12	1.498923
C12	H36	1.089036
C12	H37	1.092911
C12	H35	1.093691
C13	H38	1.093278
C13	H40	1.088401
C13	H39	1.092946
C14	H42	1.090727
C14	H41	1.089895
C14	C15	1.487145
C15	C16	1.432291
C15	C17	1.353031
C16	H43	1.076953
C16	C18	1.352985
C17	H44	1.078432
C18	C19	1.489320
C19	C20	1.505207
C19	H45	1.094694
C19	H46	1.094617
C20	C21	1.388258
C20	C22	1.392810
C21	H47	1.083460
C21	C23	1.388765
C22	H48	1.083534
C22	C24	1.384586
C23	H49	1.082100
C23	C25	1.385144
C24	C25	1.388956
C24	H50	1.082255
C25	H51	1.082223

Total SCF energy

	Value	Units
Total Energy	-1079.72878974	Eh
Nuclear Repulsion	2188.07930909	Eh
Electronic Energy	-3267.80809883	Eh
One Electron Energy	-5814.69613974	Eh
Two Electron Energy	2546.88804090	Eh
Potential Energy	-2154.63494794	Eh
Kinetic Energy	1074.90615820	Eh
Virial Ratio	2.00448656
Dispersion correction	-0.026639982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26741	-15.07673	0.19068
y	-24.43180	24.30851	-0.12329
z	0.04971	-0.44252	-0.39281
μ [Debye]			1.15326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72878974	Eh
Final Single Point Energy	-1079.75542973
Nuclear Repulsion	2188.07930909	Eh
Dispersion correction	-0.026639982	Eh

Report data

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