Resmethrin_RR_CONF192_gas

Title:	Resmethrin_RR_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405485
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_CONF192_gas
O	1.163923	-0.546616	0.843738
O	1.875650	-1.569217	-1.014512
O	-2.497469	-1.824942	-1.230965
C	2.831485	1.307073	-1.778590
C	3.990646	0.508433	-1.264468
C	2.715990	0.595089	-0.444571
C	2.874027	2.815980	-1.718612
C	2.092448	0.795396	-2.992084
C	5.229004	1.124214	-0.757604
C	1.892938	-0.620775	-0.270958
C	6.475684	0.673086	-0.917686
C	7.640133	1.422437	-0.340551
C	6.848240	-0.577063	-1.655815
C	0.298680	-1.651562	1.127548
C	-0.977990	-1.581313	0.365289
C	-2.198339	-0.958833	0.781042
C	-1.229017	-2.084815	-0.866755
C	-3.085212	-1.141229	-0.224824
C	-4.509002	-0.745800	-0.411343
C	-5.086323	-0.159232	0.847589
C	-5.503087	-0.991995	1.881788
C	-5.188248	1.215998	1.015732
C	-6.014711	-0.462206	3.055296
C	-5.700739	1.751462	2.189245
C	-6.115557	0.913198	3.212002
H	4.109786	-0.448233	-1.760237
H	2.745028	1.243210	0.424271
H	3.436480	3.216466	-2.564049
H	3.333079	3.197375	-0.807699
H	1.863073	3.224277	-1.767365
H	1.043951	1.099215	-2.966617
H	2.123423	-0.287243	-3.082462
H	2.537420	1.219970	-3.894149
H	5.105257	2.041456	-0.189776
H	8.346139	1.713975	-1.122467
H	7.329658	2.326200	0.182372
H	8.197509	0.801431	0.365352
H	7.388143	-1.263334	-0.998635
H	5.997455	-1.116738	-2.064415
H	7.522423	-0.348541	-2.485058
H	0.103486	-1.580892	2.196868
H	0.816393	-2.593298	0.941246
H	-2.387363	-0.449993	1.712616
H	-0.616270	-2.623013	-1.570557
H	-5.093612	-1.618738	-0.718491
H	-4.592038	-0.025531	-1.231444
H	-5.422310	-2.066359	1.765916
H	-4.864194	1.876723	0.220615
H	-6.337290	-1.123514	3.848831
H	-5.777241	2.824958	2.302265
H	-6.517995	1.328190	4.126693

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	1.333983
O1	C14	1.431817
O2	C10	1.205286
O3	C17	1.345048
O3	C18	1.351009
C4	C7	1.510698
C4	C5	1.498600
C4	C8	1.510151
C4	C6	1.516531
C5	C6	1.518054
C5	H26	1.084062
C5	C9	1.472966
C6	C10	1.478473
C6	H27	1.084339
C7	H29	1.089015
C7	H28	1.091561
C7	H30	1.091380
C8	H32	1.086846
C8	H33	1.091780
C8	H31	1.091925
C9	H34	1.085852
C9	C11	1.335423
C11	C13	1.498835
C11	C12	1.500184
C12	H37	1.092985
C12	H36	1.089326
C12	H35	1.093083
C13	H39	1.087216
C13	H40	1.092881
C13	H38	1.092863
C14	H42	1.090689
C14	H41	1.089284
C14	C15	1.488576
C15	C16	1.431637
C15	C17	1.354423
C16	H43	1.078183
C16	C18	1.353358
C17	H44	1.077243
C18	C19	1.489406
C19	H46	1.094645
C19	C20	1.504085
C19	H45	1.094591
C20	C22	1.389215
C20	C21	1.391673
C21	H47	1.083609
C21	C23	1.385481
C22	H48	1.083411
C22	C24	1.387985
C23	C25	1.387971
C23	H49	1.082166
C24	H50	1.082137
C24	C25	1.385927
C25	H51	1.082051

Total SCF energy

	Value	Units
Total Energy	-1079.73397806	Eh
Nuclear Repulsion	2039.24638922	Eh
Electronic Energy	-3118.98036728	Eh
One Electron Energy	-5516.82729316	Eh
Two Electron Energy	2397.84692588	Eh
Potential Energy	-2154.63783771	Eh
Kinetic Energy	1074.90385965	Eh
Virial Ratio	2.00449354
Dispersion correction	-0.021806447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.03946	-28.08423	-0.04477
y	11.77712	-11.26575	0.51137
z	-7.02930	7.42047	0.39116
μ [Debye]			1.64042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73397806	Eh
Final Single Point Energy	-1079.75578451
Nuclear Repulsion	2039.24638922	Eh
Dispersion correction	-0.021806447	Eh

Report data

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