Resmethrin_RR_CONF808_water

Title:	Resmethrin_RR_CONF808_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404939
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_CONF808_water
O	1.497201	-2.299330	-0.908486
O	2.127231	-1.551806	1.103468
O	-2.157250	-2.399062	1.543666
C	3.849154	0.435281	-0.635714
C	2.617308	1.123933	-0.134419
C	2.487790	-0.207143	-0.844701
C	4.519643	0.957905	-1.882388
C	4.824082	-0.130542	0.367592
C	2.048394	2.331927	-0.778061
C	2.039477	-1.392577	-0.093918
C	2.046238	3.561906	-0.255331
C	1.404919	4.708437	-0.976588
C	2.669679	3.914148	1.060308
C	0.826678	-3.425728	-0.313957
C	-0.509705	-3.017363	0.191295
C	-1.649039	-2.650833	-0.597119
C	-0.880531	-2.839752	1.480123
C	-2.618376	-2.281512	0.270847
C	-3.979837	-1.715442	0.082592
C	-3.957065	-0.208034	0.184473
C	-3.803519	0.568706	-0.960972
C	-4.033690	0.426231	1.421765
C	-3.727208	1.952278	-0.874220
C	-3.954332	1.810079	1.511780
C	-3.799000	2.577191	0.364303
H	2.491165	1.065935	0.942483
H	2.122939	-0.162646	-1.865176
H	5.136988	0.182977	-2.340754
H	5.172620	1.798466	-1.637779
H	3.806383	1.299396	-2.632039
H	5.311192	-1.028726	-0.018892
H	4.364637	-0.380204	1.321778
H	5.605910	0.605480	0.567513
H	1.587529	2.189609	-1.751554
H	2.129997	5.501248	-1.178374
H	0.963331	4.403947	-1.925351
H	0.617082	5.160004	-0.367669
H	3.126804	3.065659	1.567399
H	3.445280	4.672362	0.921713
H	1.929870	4.352113	1.736123
H	1.435272	-3.874659	0.471875
H	0.737373	-4.148562	-1.123742
H	-1.726836	-2.656435	-1.673245
H	-0.369720	-2.990604	2.418311
H	-4.669287	-2.136540	0.818941
H	-4.339539	-2.015983	-0.902296
H	-3.744568	0.085883	-1.929899
H	-4.160711	-0.164088	2.322019
H	-3.611954	2.542151	-1.774812
H	-4.016174	2.290332	2.480200
H	-3.738706	3.655708	0.434357

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	1.334086
O1	C14	1.439388
O2	C10	1.211110
O3	C17	1.352130
O3	C18	1.358868
C4	C7	1.508936
C4	C6	1.519768
C4	C8	1.509060
C4	C5	1.497659
C5	H26	1.085815
C5	C9	1.482291
C5	C6	1.514278
C6	C10	1.473063
C6	H27	1.084650
C7	H29	1.092133
C7	H30	1.089648
C7	H28	1.091663
C8	H31	1.092420
C8	H32	1.088068
C8	H33	1.092223
C9	C11	1.336450
C9	H34	1.086434
C11	C12	1.498678
C11	C13	1.497885
C12	H35	1.093163
C12	H37	1.093335
C12	H36	1.089892
C13	H39	1.093460
C13	H38	1.089054
C13	H40	1.093552
C14	C15	1.485921
C14	H42	1.089135
C14	H41	1.090623
C15	C17	1.352825
C15	C16	1.433186
C16	H43	1.078949
C16	C18	1.352545
C17	H44	1.078833
C18	C19	1.486422
C19	C20	1.511019
C19	H46	1.090740
C19	H45	1.093103
C20	C21	1.392460
C20	C22	1.392500
C21	C23	1.388388
C21	H47	1.084165
C22	H48	1.084006
C22	C24	1.389041
C23	C25	1.389104
C23	H49	1.082728
C24	C25	1.388990
C24	H50	1.082730
C25	H51	1.082470

Solvation input


CPCM Dielectric	-0.03129297Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73996879	Eh
Nuclear Repulsion	2126.45954457	Eh
Electronic Energy	-3206.19951336	Eh
One Electron Energy	-5692.82383026	Eh
Two Electron Energy	2486.62431690	Eh
Potential Energy	-2154.57726056	Eh
Kinetic Energy	1074.83729177	Eh
Virial Ratio	2.00456132
Dispersion correction	-0.022693294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39832	-18.50418	-0.10586
y	21.66625	-21.34270	0.32354
z	-5.18778	4.02245	-1.16533
μ [Debye]			3.08583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73996879	Eh
Final Single Point Energy	-1079.76266208
CPCM Dielectric	-0.03129297	Eh
Nuclear Repulsion	2126.45954457	Eh
Dispersion correction	-0.022693294	Eh

Report data

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