Resmethrin_RS_CONF95_gas

Title:	Resmethrin_RS_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409014
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_RS_CONF95_gas
O	2.085091	2.313211	-0.764149
O	2.182342	1.102249	1.112262
O	-1.903151	2.343584	1.140429
C	3.657528	-1.044796	-0.560149
C	2.217840	-1.270827	-0.907714
C	2.809245	0.129629	-0.993021
C	4.122182	-1.201586	0.866247
C	4.688526	-1.491941	-1.570759
C	1.187412	-1.633485	0.100768
C	2.343382	1.191909	-0.075439
C	1.005245	-2.870304	0.566411
C	-0.064046	-3.173872	1.571869
C	1.843831	-4.040418	0.150160
C	1.401968	3.353920	-0.061682
C	-0.020468	2.984238	0.159838
C	-1.000918	2.705236	-0.844768
C	-0.634108	2.738220	1.339215
C	-2.120000	2.314392	-0.191605
C	-3.423771	1.782692	-0.660778
C	-3.572986	0.305535	-0.369720
C	-4.680556	-0.180882	0.311518
C	-2.593410	-0.593470	-0.782407
C	-4.812148	-1.537900	0.574241
C	-2.720191	-1.947421	-0.521728
C	-3.832456	-2.424996	0.158639
H	2.048954	-1.706716	-1.889898
H	2.988685	0.486732	-2.000547
H	3.355918	-0.964315	1.596540
H	4.434944	-2.234909	1.030760
H	4.984690	-0.562116	1.061445
H	4.944704	-2.542734	-1.419738
H	4.333669	-1.382855	-2.596696
H	5.607778	-0.911296	-1.474715
H	0.532756	-0.849103	0.464261
H	-0.665419	-2.297699	1.808661
H	0.373478	-3.547394	2.501411
H	-0.739381	-3.954888	1.212362
H	2.323510	-4.499970	1.017981
H	2.625587	-3.773435	-0.558697
H	1.226779	-4.817830	-0.308478
H	1.489201	4.225374	-0.710507
H	1.899256	3.583890	0.882466
H	-0.875802	2.769395	-1.914001
H	-0.289074	2.782994	2.359158
H	-3.489719	1.959682	-1.737074
H	-4.251922	2.334148	-0.207416
H	-5.447397	0.507092	0.647372
H	-1.713593	-0.229345	-1.300048
H	-5.679946	-1.899267	1.110533
H	-1.941161	-2.626989	-0.841919
H	-3.930323	-3.482082	0.368327

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	1.341027
O1	C14	1.429403
O2	C10	1.201918
O3	C18	1.349885
O3	C17	1.343772
C4	C7	1.508341
C4	C6	1.512031
C4	C5	1.498197
C4	C8	1.511366
C5	H26	1.087753
C5	C9	1.486721
C5	C6	1.522601
C6	C10	1.478994
C6	H27	1.083896
C7	H30	1.091304
C7	H28	1.084798
C7	H29	1.092081
C8	H32	1.091041
C8	H31	1.092062
C8	H33	1.091511
C9	H34	1.084415
C9	C11	1.334065
C11	C13	1.498552
C11	C12	1.498827
C12	H35	1.088760
C12	H36	1.093158
C12	H37	1.093302
C13	H40	1.093376
C13	H38	1.092883
C13	H39	1.088531
C14	H42	1.091603
C14	H41	1.089961
C14	C15	1.486291
C15	C17	1.352039
C15	C16	1.431208
C16	C18	1.353413
C16	H43	1.078439
C17	H44	1.077653
C18	C19	1.484132
C19	H45	1.092743
C19	C20	1.512935
C19	H46	1.093378
C20	C21	1.388308
C20	C22	1.392153
C21	H47	1.083583
C21	C23	1.388466
C22	H48	1.083798
C22	C24	1.384634
C23	H49	1.082252
C23	C25	1.385446
C24	C25	1.388564
C24	H50	1.082230
C25	H51	1.082117

Total SCF energy

	Value	Units
Total Energy	-1079.72730455	Eh
Nuclear Repulsion	2214.72097367	Eh
Electronic Energy	-3294.44827822	Eh
One Electron Energy	-5868.03057724	Eh
Two Electron Energy	2573.58229902	Eh
Potential Energy	-2154.64497053	Eh
Kinetic Energy	1074.91766599	Eh
Virial Ratio	2.00447443
Dispersion correction	-0.027536320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.18639	-13.18445	0.00194
y	-21.89801	21.75200	-0.14601
z	-0.96530	0.36536	-0.59995
μ [Debye]			1.56946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72730455	Eh
Final Single Point Energy	-1079.75484087
Nuclear Repulsion	2214.72097367	Eh
Dispersion correction	-0.027536320	Eh

Report data

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