Resmethrin_RR_CONF1006_gas

Title:	Resmethrin_RR_CONF1006_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409661
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_CONF1006_gas
O	0.994778	-1.025473	0.138799
O	3.077828	-1.828667	0.029245
O	-3.003177	-2.118076	1.562773
C	3.459492	0.725277	-1.790760
C	4.058640	0.950112	-0.433795
C	2.636176	0.455817	-0.544751
C	3.040278	1.921282	-2.611563
C	3.979969	-0.417226	-2.627593
C	4.317210	2.302157	0.107779
C	2.302697	-0.917372	-0.104238
C	5.512012	2.817151	0.403824
C	5.637375	4.198456	0.973673
C	6.811320	2.097544	0.205799
C	0.519539	-2.293072	0.597585
C	-0.957032	-2.204363	0.709589
C	-1.905534	-2.090906	-0.355618
C	-1.691603	-2.211667	1.845108
C	-3.128398	-2.041574	0.221497
C	-4.501070	-1.890762	-0.328884
C	-5.120043	-0.561505	0.031903
C	-5.977704	-0.445869	1.118410
C	-4.810870	0.578371	-0.702490
C	-6.521019	0.783530	1.462831
C	-5.353192	1.807516	-0.363542
C	-6.211204	1.913465	0.721919
H	4.759170	0.179248	-0.129568
H	1.854392	1.182813	-0.351449
H	2.280384	1.637413	-3.341846
H	3.893815	2.326651	-3.157996
H	2.630518	2.727610	-2.004595
H	4.330706	-1.254373	-2.029219
H	4.814257	-0.071557	-3.241057
H	3.207777	-0.788626	-3.304679
H	3.443888	2.923454	0.285158
H	4.669359	4.684171	1.090829
H	6.121211	4.176598	1.953534
H	6.257033	4.833386	0.335438
H	7.467836	2.670718	-0.453571
H	7.344304	1.988178	1.153585
H	6.696914	1.107387	-0.229377
H	0.970951	-2.538559	1.562299
H	0.813565	-3.077183	-0.104437
H	-1.694161	-2.046406	-1.411982
H	-1.421314	-2.280339	2.886587
H	-5.138603	-2.706444	0.024021
H	-4.439969	-1.995145	-1.413671
H	-6.222734	-1.324708	1.702457
H	-4.134798	0.502786	-1.546172
H	-7.188021	0.857869	2.311814
H	-5.106467	2.684460	-0.947698
H	-6.635931	2.872443	0.987787

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	C14	1.429386
O1	C10	1.334693
O2	C10	1.203788
O3	C17	1.344879
O3	C18	1.349279
C4	C7	1.509929
C4	C6	1.517563
C4	C8	1.508807
C4	C5	1.500294
C5	C6	1.509981
C5	H26	1.085139
C5	C9	1.479252
C6	H27	1.084931
C6	C10	1.480172
C7	H30	1.089256
C7	H29	1.091530
C7	H28	1.091482
C8	H32	1.091724
C8	H31	1.087144
C8	H33	1.092092
C9	H34	1.086354
C9	C11	1.334321
C11	C12	1.499482
C11	C13	1.498416
C12	H37	1.092912
C12	H36	1.093025
C12	H35	1.089357
C13	H38	1.092845
C13	H39	1.092855
C13	H40	1.087602
C14	C15	1.483468
C14	H41	1.093028
C14	H42	1.092756
C15	C17	1.352424
C15	C16	1.430802
C16	H43	1.078222
C16	C18	1.353104
C17	H44	1.078170
C18	C19	1.486571
C19	C20	1.510039
C19	H46	1.091509
C19	H45	1.093768
C20	C22	1.390769
C20	C21	1.389047
C21	C23	1.387530
C21	H47	1.083286
C22	H48	1.083783
C22	C24	1.385567
C23	C25	1.386250
C23	H49	1.082215
C24	C25	1.387673
C24	H50	1.082193
C25	H51	1.081997

Total SCF energy

	Value	Units
Total Energy	-1079.73282027	Eh
Nuclear Repulsion	2012.38460120	Eh
Electronic Energy	-3092.11742147	Eh
One Electron Energy	-5462.93397169	Eh
Two Electron Energy	2370.81655022	Eh
Potential Energy	-2154.64207178	Eh
Kinetic Energy	1074.90925152	Eh
Virial Ratio	2.00448742
Dispersion correction	-0.021076908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.75849	-28.07722	-0.31873
y	17.59875	-17.08190	0.51685
z	-8.81682	8.54639	-0.27043
μ [Debye]			1.68960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73282027	Eh
Final Single Point Energy	-1079.75389718
Nuclear Repulsion	2012.3846012	Eh
Dispersion correction	-0.021076908	Eh

Report data

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