Resmethrin_RR_CONF246_gas

Title:	Resmethrin_RR_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445577
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_CONF246_gas
O	1.195869	-0.416660	1.065934
O	1.993933	-1.579249	-0.671516
O	-2.305084	-2.545721	-0.570160
C	2.473369	1.276268	-1.870348
C	3.756452	0.741998	-1.307925
C	2.506452	0.746629	-0.449657
C	2.289440	2.768524	-2.015519
C	1.795564	0.495954	-2.970427
C	4.892187	1.607600	-0.939881
C	1.888665	-0.542255	-0.067769
C	6.179751	1.415344	-1.236836
C	7.225746	2.388273	-0.778054
C	6.712586	0.258392	-2.026831
C	0.517686	-1.580837	1.548567
C	-0.779203	-1.801990	0.855152
C	-2.038328	-1.191346	1.157410
C	-1.011490	-2.607910	-0.206934
C	-2.926690	-1.681218	0.261520
C	-4.383197	-1.460527	0.041849
C	-4.930039	-0.416353	0.975814
C	-4.707442	0.934512	0.726078
C	-5.639761	-0.776140	2.114785
C	-5.184388	1.903079	1.594625
C	-6.121823	0.190596	2.986026
C	-5.894738	1.533320	2.728269
H	4.013743	-0.244375	-1.677539
H	2.457251	1.507963	0.321182
H	2.758457	3.122816	-2.935061
H	2.718531	3.334728	-1.190079
H	1.228004	3.017293	-2.064903
H	2.160466	0.842738	-3.939059
H	0.715045	0.651313	-2.949753
H	1.979343	-0.573218	-2.907191
H	4.645551	2.490725	-0.357407
H	6.799591	3.210311	-0.203868
H	7.973769	1.895796	-0.151448
H	7.765059	2.816662	-1.626887
H	7.430023	-0.315329	-1.434810
H	5.942722	-0.429037	-2.369251
H	7.252030	0.612421	-2.908845
H	0.353765	-1.384574	2.607671
H	1.161138	-2.457529	1.463155
H	-2.249154	-0.483138	1.942342
H	-0.367523	-3.246720	-0.788442
H	-4.925245	-2.401864	0.175903
H	-4.555884	-1.160792	-0.996961
H	-4.150105	1.228655	-0.155420
H	-5.817764	-1.824199	2.324345
H	-5.003745	2.949325	1.385383
H	-6.676239	-0.107240	3.866313
H	-6.270766	2.288991	3.405174

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	1.334550
O1	C14	1.431145
O2	C10	1.204553
O3	C17	1.345060
O3	C18	1.351093
C4	C7	1.510540
C4	C8	1.509465
C4	C6	1.516567
C4	C5	1.499355
C5	H26	1.084318
C5	C6	1.516293
C5	C9	1.474658
C6	C10	1.479433
C6	H27	1.084547
C7	H28	1.091356
C7	H30	1.091316
C7	H29	1.089063
C8	H31	1.091632
C8	H33	1.086693
C8	H32	1.091827
C9	H34	1.086285
C9	C11	1.335277
C11	C12	1.500392
C11	C13	1.498847
C12	H35	1.089516
C12	H36	1.093027
C12	H37	1.093112
C13	H39	1.087428
C13	H40	1.092833
C13	H38	1.092868
C14	C15	1.487163
C14	H41	1.089537
C14	H42	1.090832
C15	C16	1.431657
C15	C17	1.353326
C16	C18	1.353433
C16	H43	1.078019
C17	H44	1.077461
C18	C19	1.489420
C19	H46	1.094892
C19	H45	1.094487
C19	C20	1.503870
C20	C21	1.391673
C20	C22	1.389391
C21	H47	1.083597
C21	C23	1.385631
C22	C24	1.387812
C22	H48	1.083526
C23	H49	1.082148
C23	C25	1.387972
C24	C25	1.385970
C24	H50	1.082122
C25	H51	1.081959

Total SCF energy

	Value	Units
Total Energy	-1079.73406582	Eh
Nuclear Repulsion	2048.15025353	Eh
Electronic Energy	-3127.88431935	Eh
One Electron Energy	-5534.62916053	Eh
Two Electron Energy	2406.74484118	Eh
Potential Energy	-2154.63831978	Eh
Kinetic Energy	1074.90425396	Eh
Virial Ratio	2.00449325
Dispersion correction	-0.021861673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.57987	-25.68524	-0.10537
y	14.81185	-14.22218	0.58967
z	-10.43334	10.70939	0.27605
μ [Debye]			1.67646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73406582	Eh
Final Single Point Energy	-1079.75592749
Nuclear Repulsion	2048.15025353	Eh
Dispersion correction	-0.021861673	Eh

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