Resmethrin_RR_CONF702_gas

Title:	Resmethrin_RR_CONF702_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405387
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_CONF702_gas
O	1.594788	-1.913446	-0.542808
O	0.802112	-0.455968	-2.044629
O	-2.873330	-1.993817	-0.279450
C	2.101928	1.510831	0.109365
C	2.816545	1.533836	-1.200595
C	2.537246	0.205280	-0.536287
C	2.852034	1.896037	1.362014
C	0.641777	1.889755	0.150530
C	4.208360	2.033503	-1.336914
C	1.550780	-0.717259	-1.139854
C	5.068631	1.645083	-2.278901
C	6.448544	2.223147	-2.365278
C	4.734176	0.620134	-3.319352
C	0.615555	-2.872876	-0.942984
C	-0.728030	-2.539898	-0.402039
C	-1.100432	-2.409114	0.973754
C	-1.849131	-2.264620	-1.105585
C	-2.412227	-2.074812	0.986868
C	-3.356421	-1.740483	2.081205
C	-3.831508	-0.304025	2.058432
C	-5.116193	0.014214	2.482910
C	-2.992758	0.725164	1.644271
C	-5.555328	1.329771	2.497774
C	-3.428716	2.040608	1.655166
C	-4.711988	2.348540	2.081783
H	2.171682	1.724376	-2.054720
H	3.373445	-0.285482	-0.050707
H	2.840947	2.979103	1.502286
H	3.893339	1.575095	1.341611
H	2.385935	1.445838	2.239999
H	0.141297	1.408457	0.993677
H	0.106773	1.618411	-0.757009
H	0.544381	2.968984	0.283945
H	4.529757	2.791712	-0.628723
H	7.207662	1.441093	-2.284266
H	6.609945	2.713472	-3.328564
H	6.636647	2.955864	-1.581378
H	3.726388	0.222674	-3.219037
H	4.825854	1.044824	-4.322273
H	5.432604	-0.219485	-3.274454
H	0.977909	-3.816481	-0.534365
H	0.582628	-2.966900	-2.030395
H	-0.465872	-2.537299	1.836262
H	-2.046861	-2.212557	-2.163708
H	-2.851342	-1.946517	3.028738
H	-4.223119	-2.407572	2.050478
H	-5.785655	-0.776446	2.801453
H	-1.991661	0.497260	1.298312
H	-6.560640	1.557203	2.827659
H	-2.763316	2.826876	1.322514
H	-5.054278	3.374979	2.084692

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	1.428126
O1	C10	1.337634
O2	C10	1.203077
O3	C18	1.350088
O3	C17	1.343435
C4	C5	1.492381
C4	C7	1.510024
C4	C8	1.509079
C4	C6	1.520142
C5	H26	1.087053
C5	C9	1.485059
C5	C6	1.511415
C6	C10	1.479353
C6	H27	1.084373
C7	H29	1.089833
C7	H28	1.092168
C7	H30	1.091231
C8	H32	1.087880
C8	H33	1.091797
C8	H31	1.092257
C9	C11	1.333520
C9	H34	1.086145
C11	C12	1.498592
C11	C13	1.498305
C12	H37	1.089383
C12	H36	1.092881
C12	H35	1.092901
C13	H39	1.092985
C13	H38	1.087968
C13	H40	1.093059
C14	H41	1.090257
C14	C15	1.486175
C14	H42	1.091965
C15	C16	1.431291
C15	C17	1.351896
C16	C18	1.353786
C16	H43	1.078433
C17	H44	1.077698
C18	C19	1.483527
C19	C20	1.513155
C19	H45	1.093331
C19	H46	1.094129
C20	C21	1.389918
C20	C22	1.390777
C21	C23	1.386993
C21	H47	1.083878
C22	C24	1.385847
C22	H48	1.083431
C23	H49	1.082221
C23	C25	1.386420
C24	C25	1.386943
C24	H50	1.082419
C25	H51	1.082011

Total SCF energy

	Value	Units
Total Energy	-1079.73092943	Eh
Nuclear Repulsion	2125.94595246	Eh
Electronic Energy	-3205.67688190	Eh
One Electron Energy	-5690.22952564	Eh
Two Electron Energy	2484.55264374	Eh
Potential Energy	-2154.64977161	Eh
Kinetic Energy	1074.91884218	Eh
Virial Ratio	2.00447670
Dispersion correction	-0.024508990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.83141	-22.38660	0.44481
y	14.38597	-14.58288	-0.19691
z	-1.99362	2.52241	0.52879
μ [Debye]			1.82628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73092943	Eh
Final Single Point Energy	-1079.75543842
Nuclear Repulsion	2125.94595246	Eh
Dispersion correction	-0.024508990	Eh

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