Resmethrin_RR_CONF149_gas

Title:	Resmethrin_RR_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445597
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_CONF149_gas
O	1.720337	-1.766294	-0.130083
O	2.431168	-0.358064	1.457263
O	-1.910383	0.256327	1.404505
C	4.936455	-0.134501	-0.421444
C	4.046894	1.045765	-0.618084
C	3.458786	-0.348173	-0.702664
C	5.866082	-0.542067	-1.539808
C	5.508077	-0.401877	0.949580
C	4.123786	1.899195	-1.831853
C	2.509986	-0.795014	0.337469
C	3.084109	2.457558	-2.453809
C	3.273429	3.313672	-3.669428
C	1.663266	2.289207	-2.009394
C	0.686713	-2.233406	0.740616
C	-0.477693	-1.309236	0.764099
C	-1.498315	-1.171231	-0.230055
C	-0.786463	-0.407874	1.724861
C	-2.342003	-0.211307	0.214582
C	-3.607057	0.355794	-0.322115
C	-4.809391	-0.035508	0.503594
C	-5.233093	0.761534	1.560315
C	-5.493323	-1.217269	0.240782
C	-6.319879	0.388079	2.336862
C	-6.582022	-1.592729	1.012623
C	-6.998739	-0.789879	2.064288
H	3.787381	1.565892	0.301189
H	3.232134	-0.709029	-1.699417
H	6.805348	0.012255	-1.482579
H	5.436479	-0.365138	-2.525805
H	6.106165	-1.604142	-1.468470
H	6.457716	0.125614	1.058170
H	5.706642	-1.466310	1.089161
H	4.852456	-0.075188	1.752444
H	5.118921	2.097268	-2.220698
H	4.322573	3.404657	-3.948157
H	2.732533	2.902145	-4.525415
H	2.879844	4.320288	-3.508219
H	1.211463	3.262189	-1.800584
H	1.060352	1.832554	-2.798320
H	1.560298	1.679470	-1.114861
H	1.075840	-2.394809	1.746936
H	0.399512	-3.201716	0.331490
H	-1.589242	-1.724978	-1.150965
H	-0.299794	-0.132422	2.645799
H	-3.724604	0.002225	-1.347847
H	-3.534020	1.445842	-0.377207
H	-4.708342	1.683496	1.779275
H	-5.170474	-1.852128	-0.576169
H	-6.637661	1.019805	3.156006
H	-7.106487	-2.513285	0.791796
H	-7.848656	-1.080776	2.667399

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	1.336239
O1	C14	1.429926
O2	C10	1.204606
O3	C17	1.344242
O3	C18	1.349405
C4	C6	1.519291
C4	C7	1.510316
C4	C8	1.509287
C4	C5	1.490977
C5	C9	1.485763
C5	H26	1.087631
C5	C6	1.515285
C6	H27	1.084022
C6	C10	1.477080
C7	H28	1.092139
C7	H29	1.089978
C7	H30	1.091207
C8	H33	1.086810
C8	H32	1.091755
C8	H31	1.091720
C9	H34	1.086613
C9	C11	1.333989
C11	C13	1.498213
C11	C12	1.498834
C12	H35	1.089344
C12	H36	1.092994
C12	H37	1.092782
C13	H38	1.092896
C13	H40	1.087461
C13	H39	1.092905
C14	C15	1.486769
C14	H42	1.089721
C14	H41	1.090940
C15	C17	1.353091
C15	C16	1.431453
C16	H43	1.078415
C16	C18	1.353132
C17	H44	1.077426
C18	C19	1.486610
C19	H46	1.093880
C19	H45	1.091309
C19	C20	1.510139
C20	C21	1.389769
C20	C22	1.390465
C21	H47	1.083199
C21	C23	1.386938
C22	H48	1.083829
C22	C24	1.386353
C23	H49	1.082155
C23	C25	1.386626
C24	C25	1.387163
C24	H50	1.082244
C25	H51	1.081999

Total SCF energy

	Value	Units
Total Energy	-1079.73210035	Eh
Nuclear Repulsion	2073.31717118	Eh
Electronic Energy	-3153.04927153	Eh
One Electron Energy	-5585.06170932	Eh
Two Electron Energy	2432.01243778	Eh
Potential Energy	-2154.64970754	Eh
Kinetic Energy	1074.91760719	Eh
Virial Ratio	2.00447894
Dispersion correction	-0.022898964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.92015	-21.06392	-0.14376
y	8.11038	-8.28119	-0.17082
z	-13.39020	12.65829	-0.73191
μ [Debye]			1.94500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73210035	Eh
Final Single Point Energy	-1079.75499932
Nuclear Repulsion	2073.31717118	Eh
Dispersion correction	-0.022898964	Eh

Report data

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