Resmethrin_RS_CONF23_water

Title:	Resmethrin_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444885
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_CONF23_water
O	1.632358	1.307450	-1.500605
O	2.762611	1.549388	0.412077
O	-1.376967	1.784191	1.633746
C	4.300461	-1.028537	-0.363202
C	3.034316	-1.496103	0.261278
C	2.993961	-0.457668	-0.876321
C	5.288621	-0.187780	0.407359
C	4.974224	-1.979982	-1.325833
C	2.627481	-1.137427	1.639276
C	2.493507	0.888125	-0.565414
C	1.359849	-1.178576	2.057686
C	0.976817	-0.806919	3.455268
C	0.239058	-1.570893	1.135841
C	0.841400	2.471412	-1.199320
C	-0.241278	2.115289	-0.243985
C	-1.419479	1.352697	-0.537618
C	-0.270305	2.340455	1.089372
C	-2.069756	1.176137	0.635605
C	-3.308250	0.446730	1.020733
C	-3.911541	-0.256335	-0.163498
C	-3.408659	-1.484986	-0.585535
C	-4.953449	0.323896	-0.879047
C	-3.938819	-2.121775	-1.698410
C	-5.488248	-0.311743	-1.992420
C	-4.981448	-1.535965	-2.405658
H	2.676399	-2.465619	-0.077116
H	2.663108	-0.842088	-1.833771
H	5.843084	0.464934	-0.269084
H	4.844160	0.435287	1.177653
H	6.013770	-0.842594	0.894671
H	5.580425	-1.436846	-2.053152
H	5.634459	-2.662839	-0.787757
H	4.250971	-2.582524	-1.876742
H	3.402126	-0.836185	2.337390
H	1.839862	-0.529759	4.060313
H	0.459008	-1.629233	3.955652
H	0.280455	0.036170	3.450198
H	0.166638	-0.897734	0.278593
H	-0.724544	-1.557609	1.645304
H	0.380055	-2.575578	0.730335
H	0.430996	2.779962	-2.159063
H	1.464444	3.283254	-0.823685
H	-1.723017	0.980518	-1.503492
H	0.391119	2.863322	1.762230
H	-4.032888	1.141555	1.454833
H	-3.067678	-0.278810	1.804028
H	-2.595825	-1.947327	-0.036630
H	-5.353192	1.279585	-0.561361
H	-3.539005	-3.077194	-2.012909
H	-6.301704	0.150524	-2.536496
H	-5.396335	-2.032270	-3.273271

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	1.338654
O1	C14	1.439165
O2	C10	1.210444
O3	C18	1.358665
O3	C17	1.352950
C4	C8	1.511907
C4	C5	1.487184
C4	C6	1.515297
C4	C7	1.509005
C5	H26	1.087463
C5	C9	1.480892
C5	C6	1.540814
C6	C10	1.469107
C6	H27	1.083491
C7	H28	1.091348
C7	H29	1.085869
C7	H30	1.091831
C8	H31	1.091544
C8	H32	1.091664
C8	H33	1.090712
C9	H34	1.085442
C9	C11	1.335534
C11	C12	1.496021
C11	C13	1.503291
C12	H35	1.089837
C12	H36	1.093028
C12	H37	1.093501
C13	H38	1.092365
C13	H40	1.092569
C13	H39	1.090072
C14	H41	1.088458
C14	H42	1.090125
C14	C15	1.487172
C15	C16	1.433850
C15	C17	1.352547
C16	C18	1.352954
C16	H43	1.078687
C17	H44	1.078707
C18	C19	1.488027
C19	C20	1.503550
C19	H45	1.093766
C19	H46	1.094456
C20	C22	1.390773
C20	C21	1.393050
C21	H47	1.084322
C21	C23	1.387466
C22	H48	1.083541
C22	C24	1.389117
C23	H49	1.082398
C23	C25	1.389406
C24	C25	1.387923
C24	H50	1.082322
C25	H51	1.082221

Solvation input


CPCM Dielectric	-0.02965081Eh
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	-1079.73628439	Eh
Nuclear Repulsion	2211.16985516	Eh
Electronic Energy	-3290.90613955	Eh
One Electron Energy	-5861.89234108	Eh
Two Electron Energy	2570.98620153	Eh
Potential Energy	-2154.59578564	Eh
Kinetic Energy	1074.85950125	Eh
Virial Ratio	2.00453714
Dispersion correction	-0.028305142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53242	-13.20376	-0.67134
y	-12.50109	11.67830	-0.82279
z	3.60390	-4.37167	-0.76777
μ [Debye]			3.33078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73628439	Eh
Final Single Point Energy	-1079.76458953
CPCM Dielectric	-0.02965081	Eh
Nuclear Repulsion	2211.16985516	Eh
Dispersion correction	-0.028305142	Eh

Report data

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