Resmethrin_RR_CONF500_gas

Title:	Resmethrin_RR_CONF500_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445516
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_CONF500_gas
O	1.530964	-1.610041	0.098792
O	1.263362	-0.870051	-1.996208
O	-2.811575	-1.683096	-0.568424
C	2.157763	1.837338	-0.675447
C	3.280316	1.249703	-1.461773
C	2.567436	0.391658	-0.439016
C	2.477685	2.785143	0.456273
C	0.862124	2.162909	-1.377688
C	4.689977	1.669296	-1.250512
C	1.720875	-0.732192	-0.889739
C	5.752862	0.863888	-1.263894
C	7.138346	1.399459	-1.062663
C	5.667891	-0.615464	-1.483559
C	0.677617	-2.724240	-0.180212
C	-0.762140	-2.365842	-0.065760
C	-1.569492	-2.389237	1.115718
C	-1.580197	-1.923149	-1.050436
C	-2.802473	-1.967638	0.750359
C	-4.059321	-1.744108	1.509484
C	-4.429604	-0.282471	1.597604
C	-5.521554	0.222676	0.905324
C	-3.662056	0.587265	2.366323
C	-5.846111	1.570414	0.979345
C	-3.984114	1.931788	2.445637
C	-5.078824	2.428154	1.750640
H	3.021577	0.999644	-2.488243
H	3.092560	0.213964	0.492653
H	1.674672	2.780121	1.195073
H	2.578810	3.807934	0.086954
H	3.403755	2.526170	0.969621
H	0.015801	2.093803	-0.691578
H	0.663234	1.506044	-2.220345
H	0.898384	3.186809	-1.754883
H	4.856437	2.733041	-1.103527
H	7.622547	0.924041	-0.205761
H	7.769652	1.192218	-1.930189
H	7.141777	2.475783	-0.894930
H	4.654009	-0.961730	-1.669242
H	6.281212	-0.910770	-2.338417
H	6.059108	-1.160134	-0.620312
H	0.943337	-3.470591	0.567685
H	0.901836	-3.137915	-1.164179
H	-1.264694	-2.686065	2.106886
H	-1.416016	-1.730275	-2.097531
H	-3.921967	-2.157176	2.511073
H	-4.879745	-2.306641	1.054902
H	-6.124201	-0.442412	0.298491
H	-2.799323	0.207237	2.901236
H	-6.699334	1.948838	0.431750
H	-3.379849	2.595218	3.050597
H	-5.330277	3.478837	1.810309

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	1.335619
O1	C14	1.430903
O2	C10	1.205237
O3	C18	1.349161
O3	C17	1.343969
C4	C7	1.510455
C4	C5	1.491224
C4	C6	1.521092
C4	C8	1.509245
C5	C9	1.485878
C5	H26	1.087711
C5	C6	1.513430
C6	C10	1.477449
C6	H27	1.084130
C7	H29	1.092119
C7	H30	1.090045
C7	H28	1.091183
C8	H33	1.091770
C8	H31	1.091689
C8	H32	1.086784
C9	H34	1.086677
C9	C11	1.333636
C11	C13	1.497984
C11	C12	1.498965
C12	H35	1.093048
C12	H37	1.089321
C12	H36	1.092748
C13	H39	1.092772
C13	H38	1.087352
C13	H40	1.093120
C14	C15	1.488102
C14	H41	1.089494
C14	H42	1.090684
C15	C17	1.354541
C15	C16	1.431173
C16	C18	1.353320
C16	H43	1.078621
C17	H44	1.077295
C18	C19	1.485228
C19	C20	1.510383
C19	H45	1.092095
C19	H46	1.093702
C20	C21	1.388085
C20	C22	1.391582
C21	C23	1.388241
C21	H47	1.083407
C22	H48	1.083910
C22	C24	1.384830
C23	C25	1.385404
C23	H49	1.082153
C24	C25	1.388449
C24	H50	1.082244
C25	H51	1.082000

Total SCF energy

	Value	Units
Total Energy	-1079.73228144	Eh
Nuclear Repulsion	2093.14179248	Eh
Electronic Energy	-3172.87407392	Eh
One Electron Energy	-5624.74183800	Eh
Two Electron Energy	2451.86776408	Eh
Potential Energy	-2154.64532005	Eh
Kinetic Energy	1074.91303861	Eh
Virial Ratio	2.00448338
Dispersion correction	-0.022958314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.31235	-24.05037	0.26198
y	12.83166	-12.85368	-0.02202
z	-0.98153	1.67820	0.69667
μ [Debye]			1.89268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73228144	Eh
Final Single Point Energy	-1079.75523975
Nuclear Repulsion	2093.14179248	Eh
Dispersion correction	-0.022958314	Eh

Report data

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