Resmethrin_RR_CONF193_water

Title:	Resmethrin_RR_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463156
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_CONF193_water
O	1.492501	-1.616337	-0.881812
O	1.860917	-1.430930	1.316882
O	-2.702045	-2.354626	-0.662306
C	0.988138	1.464057	-0.445318
C	2.117130	1.160634	-1.375903
C	2.087726	0.497361	-0.020080
C	0.967536	2.783639	0.286659
C	-0.394026	0.947012	-0.769097
C	3.166354	2.169737	-1.679512
C	1.808709	-0.931338	0.212818
C	4.476150	1.924804	-1.766520
C	5.451319	3.015386	-2.089596
C	5.084687	0.572274	-1.556898
C	0.902233	-2.925316	-0.730617
C	-0.538096	-2.776081	-0.395108
C	-1.125503	-2.518607	0.885867
C	-1.547851	-2.666855	-1.290800
C	-2.434325	-2.256294	0.666042
C	-3.507627	-1.734869	1.553173
C	-3.445494	-0.224448	1.570231
C	-4.056097	0.527449	0.570265
C	-2.689188	0.431433	2.537810
C	-3.907442	1.908015	0.535779
C	-2.540047	1.811265	2.506479
C	-3.146369	2.553675	1.501243
H	1.848648	0.514216	-2.207218
H	2.766447	0.899494	0.724408
H	1.963440	3.117643	0.577243
H	0.365118	2.706596	1.194338
H	0.521666	3.561859	-0.336242
H	-0.976092	1.736218	-1.248607
H	-0.926195	0.651843	0.137683
H	-0.384253	0.098182	-1.449856
H	2.819417	3.182973	-1.864903
H	4.961478	3.980195	-2.219128
H	6.197264	3.117797	-1.297221
H	6.003889	2.790046	-3.005022
H	5.667685	0.278615	-2.433405
H	5.783649	0.588390	-0.716566
H	4.350160	-0.208619	-1.370267
H	1.446583	-3.511154	0.009036
H	1.030745	-3.399592	-1.701303
H	-0.632392	-2.506592	1.844273
H	-1.588275	-2.782424	-2.362987
H	-3.349433	-2.125785	2.558580
H	-4.487183	-2.081137	1.218203
H	-4.649945	0.032614	-0.189159
H	-2.206120	-0.145666	3.317776
H	-4.385959	2.480427	-0.248469
H	-1.948047	2.305920	3.265893
H	-3.027679	3.628964	1.471693

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	1.443850
O1	C10	1.329446
O2	C10	1.212961
O3	C17	1.350798
O3	C18	1.358621
C4	C5	1.494214
C4	C7	1.509143
C4	C6	1.524606
C4	C8	1.510810
C5	C9	1.487057
C5	H26	1.086749
C5	C6	1.509653
C6	H27	1.084728
C6	C10	1.474202
C7	H29	1.092119
C7	H30	1.091985
C7	H28	1.089873
C8	H32	1.092052
C8	H33	1.088136
C8	H31	1.091594
C9	H34	1.086914
C9	C11	1.335338
C11	C12	1.498233
C11	C13	1.497864
C12	H35	1.089761
C12	H37	1.092756
C12	H36	1.093060
C13	H40	1.088189
C13	H38	1.092880
C13	H39	1.093145
C14	H41	1.089316
C14	H42	1.087973
C14	C15	1.486400
C15	C17	1.354179
C15	C16	1.432563
C16	C18	1.352829
C16	H43	1.077889
C17	H44	1.079155
C18	C19	1.486897
C19	H46	1.091621
C19	H45	1.090268
C19	C20	1.511795
C20	C21	1.392163
C20	C22	1.392260
C21	H47	1.083624
C21	C23	1.388974
C22	C24	1.388222
C22	H48	1.083856
C23	H49	1.082441
C23	C25	1.388607
C24	H50	1.082524
C24	C25	1.388992
C25	H51	1.082223

Solvation input


CPCM Dielectric	-0.02928572Eh
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	-1079.73517909	Eh
Nuclear Repulsion	2222.33441357	Eh
Electronic Energy	-3302.06959266	Eh
One Electron Energy	-5884.15456968	Eh
Two Electron Energy	2582.08497703	Eh
Potential Energy	-2154.59473337	Eh
Kinetic Energy	1074.85955428	Eh
Virial Ratio	2.00453606
Dispersion correction	-0.029026000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.09046	-16.26804	-0.17758
y	17.55399	-17.15341	0.40058
z	-5.83294	4.85868	-0.97426
μ [Debye]			2.71530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73517909	Eh
Final Single Point Energy	-1079.76420509
CPCM Dielectric	-0.02928572	Eh
Nuclear Repulsion	2222.33441357	Eh
Dispersion correction	-0.029026000	Eh

Report data

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