Resmethrin_RR_CONF64_water

Title:	Resmethrin_RR_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463236
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF64_water
O	2.112206	-2.030590	0.025500
O	1.483176	-1.760850	-2.100397
O	-1.878760	-1.759253	1.523887
C	3.957863	0.404042	-0.385066
C	2.671153	0.794352	0.251088
C	2.656389	-0.004298	-1.054986
C	4.749027	1.445893	-1.140266
C	4.841816	-0.613752	0.294074
C	2.119370	2.166864	0.278993
C	2.046216	-1.342513	-1.109710
C	0.863564	2.423582	0.658790
C	0.323492	3.817620	0.715782
C	-0.080147	1.319602	1.053667
C	1.228719	-3.155694	0.199154
C	-0.153711	-2.672494	0.463530
C	-1.207814	-2.432172	-0.477237
C	-0.624684	-2.243569	1.658301
C	-2.228964	-1.878322	0.216033
C	-3.549819	-1.336140	-0.192617
C	-3.541084	0.174413	-0.200043
C	-2.957799	0.863253	-1.261059
C	-4.065271	0.898943	0.864779
C	-2.903769	2.249099	-1.260483
C	-4.012601	2.287963	0.868822
C	-3.431754	2.966273	-0.193218
H	2.402843	0.192150	1.114600
H	2.423318	0.566957	-1.946459
H	5.409043	0.969378	-1.867133
H	5.373533	2.021724	-0.454700
H	4.115306	2.146784	-1.682839
H	4.299154	-1.291714	0.947962
H	5.583039	-0.097944	0.907241
H	5.384678	-1.211291	-0.440511
H	2.766114	2.989645	-0.009515
H	1.069259	4.560909	0.434612
H	-0.537545	3.930519	0.051744
H	-0.033203	4.057567	1.720907
H	0.243587	0.823291	1.972174
H	-1.087889	1.696044	1.228099
H	-0.141257	0.547113	0.283226
H	1.630511	-3.685535	1.060274
H	1.272603	-3.824629	-0.659897
H	-1.203233	-2.646336	-1.533953
H	-0.196859	-2.225016	2.648811
H	-4.335185	-1.704561	0.471784
H	-3.771188	-1.715227	-1.191204
H	-2.540353	0.307832	-2.093158
H	-4.522490	0.374984	1.695750
H	-2.448523	2.771069	-2.092380
H	-4.426583	2.839202	1.703357
H	-3.390116	4.047730	-0.191352

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	1.441029
O1	C10	1.329100
O2	C10	1.213870
O3	C18	1.359155
O3	C17	1.351050
C4	C5	1.487500
C4	C7	1.510537
C4	C6	1.519661
C4	C8	1.509473
C5	C9	1.479538
C5	H26	1.086412
C5	C6	1.530977
C6	C10	1.471776
C6	H27	1.084149
C7	H29	1.091600
C7	H28	1.091340
C7	H30	1.089604
C8	H31	1.087053
C8	H32	1.091532
C8	H33	1.091498
C9	C11	1.336861
C9	H34	1.085580
C11	C12	1.496084
C11	C13	1.505088
C12	H37	1.093198
C12	H35	1.089818
C12	H36	1.093196
C13	H40	1.092727
C13	H39	1.089807
C13	H38	1.093061
C14	H41	1.087978
C14	H42	1.089664
C14	C15	1.488116
C15	C17	1.353983
C15	C16	1.433154
C16	C18	1.352819
C16	H43	1.078210
C17	H44	1.079115
C18	C19	1.485131
C19	C20	1.510597
C19	H46	1.090820
C19	H45	1.092686
C20	C21	1.393010
C20	C22	1.390526
C21	C23	1.386899
C21	H47	1.084040
C22	H48	1.083557
C22	C24	1.390024
C23	H49	1.082476
C23	C25	1.390022
C24	H50	1.082448
C24	C25	1.387594
C25	H51	1.082260

Solvation input


CPCM Dielectric	-0.02996107Eh
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	-1079.73595270	Eh
Nuclear Repulsion	2245.93254148	Eh
Electronic Energy	-3325.66849418	Eh
One Electron Energy	-5931.36519958	Eh
Two Electron Energy	2605.69670540	Eh
Potential Energy	-2154.59571871	Eh
Kinetic Energy	1074.85976601	Eh
Virial Ratio	2.00453658
Dispersion correction	-0.029673393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44722	-12.29375	0.15347
y	15.23892	-14.91750	0.32142
z	2.21082	-1.09385	1.11696
μ [Debye]			2.97995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7359527	Eh
Final Single Point Energy	-1079.7656261
CPCM Dielectric	-0.02996107	Eh
Nuclear Repulsion	2245.93254148	Eh
Dispersion correction	-0.029673393	Eh

Report data

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