Resmethrin_RR_CONF69_gas

Title:	Resmethrin_RR_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416349
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_CONF69_gas
O	1.732388	-2.052479	-0.051357
O	1.160599	-1.273364	-2.071164
O	-2.591662	-2.359966	-0.353993
C	1.058731	1.354488	-0.303499
C	2.151438	1.424319	-1.320793
C	2.060719	0.213096	-0.429306
C	1.170801	2.181070	0.954724
C	-0.367972	1.176878	-0.765413
C	3.286230	2.374556	-1.185958
C	1.612888	-1.085220	-0.972219
C	4.554940	2.117341	-1.506747
C	5.625565	3.154388	-1.347732
C	5.018864	0.800208	-2.049148
C	0.959563	-3.235453	-0.272272
C	-0.474435	-2.929183	-0.024869
C	-1.057042	-2.548401	1.225327
C	-1.458680	-2.785943	-0.941233
C	-2.339062	-2.206470	0.963886
C	-3.409505	-1.601903	1.801168
C	-3.415016	-0.096945	1.662067
C	-4.098021	0.518802	0.619254
C	-2.681623	0.693996	2.539613
C	-4.051473	1.895474	0.459201
C	-2.633932	2.070955	2.383705
C	-3.318111	2.676190	1.339981
H	1.822678	1.239049	-2.341077
H	2.775067	0.144361	0.383786
H	0.583745	1.729629	1.756214
H	0.778910	3.187259	0.789912
H	2.199202	2.277439	1.303487
H	-0.966853	0.665793	-0.008603
H	-0.445064	0.615799	-1.693791
H	-0.824203	2.154879	-0.930368
H	3.042720	3.368498	-0.820382
H	5.235278	4.088203	-0.944787
H	6.415110	2.802882	-0.678523
H	6.105513	3.375405	-2.304321
H	4.209330	0.087324	-2.187540
H	5.510513	0.936650	-3.015523
H	5.761069	0.346392	-1.387174
H	1.344287	-3.959559	0.445311
H	1.117550	-3.632922	-1.275966
H	-0.568320	-2.511382	2.185773
H	-1.483863	-2.927625	-2.008994
H	-3.234309	-1.880780	2.841373
H	-4.383958	-2.013393	1.527013
H	-4.668207	-0.083457	-0.077426
H	-2.139613	0.228226	3.354545
H	-4.588866	2.359532	-0.357449
H	-2.061441	2.671778	3.078453
H	-3.282949	3.750476	1.216086

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	1.340842
O1	C14	1.430206
O2	C10	1.203181
O3	C18	1.350619
O3	C17	1.345346
C4	C7	1.509610
C4	C5	1.494581
C4	C6	1.524002
C4	C8	1.510096
C5	H26	1.087836
C5	C9	1.486231
C5	C6	1.506665
C6	C10	1.476798
C6	H27	1.084498
C7	H28	1.091247
C7	H30	1.090198
C7	H29	1.092318
C8	H33	1.091716
C8	H32	1.087492
C8	H31	1.092075
C9	H34	1.086675
C9	C11	1.333675
C11	C12	1.498996
C11	C13	1.498087
C12	H35	1.089357
C12	H37	1.092823
C12	H36	1.093059
C13	H39	1.092802
C13	H40	1.093173
C13	H38	1.087521
C14	H41	1.089618
C14	H42	1.091028
C14	C15	1.487064
C15	C16	1.430879
C15	C17	1.352397
C16	H43	1.078275
C16	C18	1.352347
C17	H44	1.077414
C18	C19	1.487411
C19	H45	1.091097
C19	C20	1.511383
C19	H46	1.092723
C20	C21	1.390359
C20	C22	1.390518
C21	C23	1.386726
C21	H47	1.083139
C22	H48	1.083896
C22	C24	1.386578
C23	H49	1.082154
C23	C25	1.386763
C24	H50	1.082316
C24	C25	1.387000
C25	H51	1.081978

Total SCF energy

	Value	Units
Total Energy	-1079.72936319	Eh
Nuclear Repulsion	2209.67628846	Eh
Electronic Energy	-3289.40565165	Eh
One Electron Energy	-5857.89461475	Eh
Two Electron Energy	2568.48896310	Eh
Potential Energy	-2154.64641422	Eh
Kinetic Energy	1074.91705103	Eh
Virial Ratio	2.00447691
Dispersion correction	-0.028174046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.01819	-16.99146	0.02673
y	17.60016	-17.44010	0.16005
z	-0.62503	1.37752	0.75250
μ [Debye]			1.95666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72936319	Eh
Final Single Point Energy	-1079.75753724
Nuclear Repulsion	2209.67628846	Eh
Dispersion correction	-0.028174046	Eh

Report data

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