Resmethrin_RR_CONF282_gas

Title:	Resmethrin_RR_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409598
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_CONF282_gas
O	1.846688	-1.754484	0.100773
O	2.105677	0.029681	1.428848
O	-2.585576	-1.555959	-0.256375
C	4.797651	0.289882	-0.185234
C	3.794211	1.287511	-0.653733
C	3.401818	-0.173360	-0.568901
C	5.897258	-0.134811	-1.129796
C	5.228731	0.307916	1.260822
C	3.900199	1.962537	-1.972402
C	2.402685	-0.588834	0.437522
C	2.871178	2.283058	-2.758088
C	3.078701	2.990908	-4.062465
C	1.444660	1.976921	-2.416888
C	0.799620	-2.259455	0.935593
C	-0.527219	-1.699395	0.563649
C	-1.029720	-0.376229	0.786137
C	-1.522691	-2.357963	-0.074576
C	-2.278173	-0.348853	0.265162
C	-3.316324	0.712188	0.191445
C	-4.544074	0.383632	1.006022
C	-4.559952	0.615337	2.377342
C	-5.665293	-0.178588	0.409300
C	-5.676401	0.300348	3.135344
C	-6.784228	-0.497690	1.164921
C	-6.793133	-0.258284	2.530146
H	3.364075	1.892133	0.141412
H	3.340903	-0.709327	-1.509031
H	6.736568	0.562160	-1.081545
H	5.563295	-0.179192	-2.166248
H	6.274081	-1.122507	-0.860030
H	5.525976	-0.688448	1.592591
H	4.449444	0.665952	1.928857
H	6.093879	0.963176	1.376858
H	4.899328	2.240455	-2.296564
H	4.132561	3.177019	-4.265255
H	2.673236	2.408598	-4.893685
H	2.559361	3.952306	-4.074624
H	0.843630	2.889401	-2.431429
H	1.003474	1.305188	-3.157629
H	1.325177	1.517038	-1.438581
H	1.026094	-2.067572	1.985438
H	0.809901	-3.337927	0.779062
H	-0.518925	0.436972	1.274297
H	-1.608698	-3.368532	-0.440897
H	-3.599513	0.886363	-0.850810
H	-2.866801	1.641062	0.547146
H	-3.688175	1.045693	2.856333
H	-5.664955	-0.368014	-0.657226
H	-5.675367	0.491929	4.200400
H	-7.650763	-0.933474	0.685109
H	-7.666321	-0.503140	3.120280

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	1.334643
O1	C14	1.431178
O2	C10	1.205613
O3	C18	1.350408
O3	C17	1.343870
C4	C8	1.509050
C4	C7	1.510529
C4	C6	1.519916
C4	C5	1.490519
C5	C9	1.485187
C5	H26	1.087585
C5	C6	1.515029
C6	H27	1.083889
C6	C10	1.477759
C7	H28	1.092034
C7	H30	1.091015
C7	H29	1.089832
C8	H32	1.087083
C8	H31	1.091406
C8	H33	1.091472
C9	H34	1.086544
C9	C11	1.333762
C11	C12	1.498505
C11	C13	1.498363
C12	H35	1.089212
C12	H36	1.092892
C12	H37	1.092771
C13	H40	1.087591
C13	H38	1.092734
C13	H39	1.092963
C14	H41	1.091001
C14	H42	1.089821
C14	C15	1.487451
C15	C17	1.353517
C15	C16	1.432751
C16	C18	1.353070
C16	H43	1.077269
C17	H44	1.078350
C18	C19	1.486270
C19	C20	1.509588
C19	H46	1.091513
C19	H45	1.093997
C20	C21	1.390848
C20	C22	1.388993
C21	H47	1.083805
C21	C23	1.385728
C22	H48	1.083217
C22	C24	1.387373
C23	C25	1.387597
C23	H49	1.082150
C24	C25	1.386086
C24	H50	1.082132
C25	H51	1.081975

Total SCF energy

	Value	Units
Total Energy	-1079.73263619	Eh
Nuclear Repulsion	2076.76321079	Eh
Electronic Energy	-3156.49584697	Eh
One Electron Energy	-5591.88898197	Eh
Two Electron Energy	2435.39313500	Eh
Potential Energy	-2154.64549834	Eh
Kinetic Energy	1074.91286215	Eh
Virial Ratio	2.00448387
Dispersion correction	-0.022999325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.61035	-21.52260	0.08775
y	11.14181	-11.28612	-0.14431
z	-10.86727	10.33927	-0.52800
μ [Debye]			1.40905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73263619	Eh
Final Single Point Energy	-1079.75563551
Nuclear Repulsion	2076.76321079	Eh
Dispersion correction	-0.022999325	Eh

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