Resmethrin_RR_CONF328_gas

Title:	Resmethrin_RR_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416402
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_CONF328_gas
O	1.524579	-1.765609	-1.016631
O	2.378057	-2.004925	1.037209
O	-1.932420	-2.498674	1.531024
C	1.849154	1.247077	-0.231920
C	2.722366	0.823738	-1.380445
C	2.749355	0.031286	-0.101009
C	2.250709	2.457565	0.574711
C	0.352294	1.084452	-0.345515
C	3.926142	1.595841	-1.778640
C	2.211518	-1.340433	0.048886
C	3.970747	2.498454	-2.759566
C	5.242391	3.210909	-3.107978
C	2.779653	2.870796	-3.589507
C	0.788375	-2.984307	-0.866085
C	-0.478404	-2.746016	-0.124334
C	-1.701141	-2.217020	-0.647540
C	-0.688832	-2.890489	1.205171
C	-2.545143	-2.085377	0.402151
C	-3.913225	-1.521626	0.533955
C	-3.901611	-0.187379	1.243721
C	-3.315113	0.918321	0.635449
C	-4.439334	-0.044206	2.515303
C	-3.270957	2.141558	1.282574
C	-4.396316	1.180348	3.168490
C	-3.812523	2.276097	2.554155
H	2.188420	0.349499	-2.197546
H	3.609485	0.185753	0.542313
H	1.815845	2.413404	1.574533
H	1.893916	3.370714	0.094461
H	3.330554	2.549819	0.681822
H	-0.099141	0.887869	0.628829
H	0.058672	0.276660	-1.011485
H	-0.088575	2.006965	-0.730270
H	4.839894	1.395088	-1.226366
H	5.525346	3.027170	-4.147653
H	5.129069	4.292803	-3.003101
H	6.073047	2.897822	-2.476669
H	1.863038	2.388195	-3.256832
H	2.613372	3.950052	-3.562242
H	2.937047	2.608739	-4.638780
H	1.399186	-3.743701	-0.377206
H	0.586487	-3.315333	-1.884107
H	-1.916073	-1.964315	-1.674050
H	-0.056091	-3.232661	2.007214
H	-4.565321	-2.220682	1.064179
H	-4.329898	-1.410169	-0.469289
H	-2.878798	0.816723	-0.351700
H	-4.892534	-0.898139	3.004335
H	-2.810725	2.991492	0.795484
H	-4.817419	1.274883	4.160901
H	-3.777593	3.230545	3.062551

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	1.431742
O1	C10	1.337156
O2	C10	1.202525
O3	C17	1.343953
O3	C18	1.349295
C4	C6	1.518436
C4	C5	1.503604
C4	C7	1.509033
C4	C8	1.509947
C5	C9	1.484513
C5	H26	1.085198
C5	C6	1.505213
C6	H27	1.085148
C6	C10	1.480996
C7	H30	1.089059
C7	H29	1.091688
C7	H28	1.091192
C8	H33	1.092443
C8	H32	1.087317
C8	H31	1.091689
C9	H34	1.086394
C9	C11	1.333760
C11	C13	1.498715
C11	C12	1.498687
C12	H36	1.092857
C12	H35	1.093045
C12	H37	1.089295
C13	H38	1.088007
C13	H39	1.092331
C13	H40	1.092895
C14	H42	1.089360
C14	H41	1.090308
C14	C15	1.487181
C15	C16	1.431317
C15	C17	1.353786
C16	H43	1.078786
C16	C18	1.353337
C17	H44	1.077365
C18	C19	1.485542
C19	H45	1.093182
C19	H46	1.092034
C19	C20	1.511330
C20	C22	1.388008
C20	C21	1.391599
C21	H47	1.084046
C21	C23	1.384568
C22	C24	1.388537
C22	H48	1.083395
C23	H49	1.082339
C23	C25	1.388637
C24	C25	1.385239
C24	H50	1.082194
C25	H51	1.081969

Total SCF energy

	Value	Units
Total Energy	-1079.72922521	Eh
Nuclear Repulsion	2152.58218312	Eh
Electronic Energy	-3232.31140833	Eh
One Electron Energy	-5743.35910886	Eh
Two Electron Energy	2511.04770053	Eh
Potential Energy	-2154.64897512	Eh
Kinetic Energy	1074.91974990	Eh
Virial Ratio	2.00447426
Dispersion correction	-0.025904528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.68887	-13.17166	-0.48280
y	22.55008	-21.94628	0.60381
z	-12.69165	11.87781	-0.81384
μ [Debye]			2.85317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72922521	Eh
Final Single Point Energy	-1079.75512974
Nuclear Repulsion	2152.58218312	Eh
Dispersion correction	-0.025904528	Eh

Report data

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