Resmethrin_RR_CONF44_water

Title:	Resmethrin_RR_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415978
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_CONF44_water
O	1.879078	-2.261541	0.343904
O	1.455882	-1.589539	-1.747556
O	-2.431038	-2.712067	-0.350954
C	1.276145	1.114338	-0.077047
C	2.407038	1.146893	-1.065582
C	2.281378	-0.028718	-0.133552
C	1.331643	1.991425	1.148684
C	-0.127075	0.925979	-0.599023
C	3.560570	2.061458	-0.914436
C	1.845024	-1.346457	-0.627770
C	3.925420	3.015628	-1.776238
C	5.130752	3.867221	-1.516354
C	3.194387	3.333424	-3.044041
C	1.119072	-3.468093	0.143909
C	-0.329284	-3.144284	0.219537
C	-1.013638	-2.583485	1.346843
C	-1.239486	-3.191685	-0.779066
C	-2.281731	-2.335993	0.946780
C	-3.432135	-1.665549	1.609871
C	-3.374421	-0.169966	1.401840
C	-2.723609	0.641404	2.327255
C	-3.912139	0.414364	0.258632
C	-2.614437	2.009470	2.118335
C	-3.804956	1.782749	0.047237
C	-3.155945	2.584839	0.976593
H	2.099524	0.945570	-2.086694
H	2.967221	-0.061311	0.706791
H	0.696166	1.585265	1.937986
H	0.965099	2.992894	0.914798
H	2.338553	2.091491	1.552295
H	-0.171353	0.355274	-1.524633
H	-0.574125	1.901597	-0.799339
H	-0.755673	0.422701	0.139602
H	4.158560	1.933581	-0.016558
H	5.640212	3.590343	-0.593748
H	5.849579	3.788815	-2.336050
H	4.857608	4.923352	-1.447529
H	2.871535	4.377063	-3.044456
H	3.849944	3.215788	-3.909662
H	2.312903	2.717731	-3.205250
H	1.428695	-4.122618	0.956853
H	1.380146	-3.951772	-0.798025
H	-0.606060	-2.379458	2.324788
H	-1.191392	-3.532444	-1.801407
H	-3.397005	-1.891484	2.676210
H	-4.372048	-2.068507	1.227588
H	-2.297328	0.199227	3.220133
H	-4.421583	-0.203347	-0.471539
H	-2.107563	2.626045	2.849431
H	-4.230376	2.223226	-0.845249
H	-3.072869	3.651235	0.812294

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	1.439922
O1	C10	1.335174
O2	C10	1.210141
O3	C17	1.353924
O3	C18	1.359352
C4	C7	1.508237
C4	C5	1.502392
C4	C6	1.523241
C4	C8	1.508961
C5	H26	1.085249
C5	C6	1.505500
C5	C9	1.479835
C6	C10	1.473463
C6	H27	1.085182
C7	H28	1.091693
C7	H29	1.091786
C7	H30	1.089396
C8	H32	1.091701
C8	H31	1.088310
C8	H33	1.092699
C9	C11	1.336510
C9	H34	1.086338
C11	C12	1.498524
C11	C13	1.497574
C12	H37	1.093050
C12	H35	1.089685
C12	H36	1.093051
C13	H39	1.092196
C13	H38	1.092436
C13	H40	1.087235
C14	H41	1.088645
C14	H42	1.090571
C14	C15	1.486037
C15	C17	1.352007
C15	C16	1.433058
C16	H43	1.078945
C16	C18	1.352539
C17	H44	1.078708
C18	C19	1.487486
C19	H46	1.091765
C19	C20	1.511084
C19	H45	1.090578
C20	C22	1.391944
C20	C21	1.392218
C21	H47	1.083728
C21	C23	1.388226
C22	C24	1.388760
C22	H48	1.083628
C23	H49	1.082399
C23	C25	1.388472
C24	H50	1.082374
C24	C25	1.388620
C25	H51	1.082172

Solvation input


CPCM Dielectric	-0.03091528Eh
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	-1079.73953655	Eh
Nuclear Repulsion	2201.73044795	Eh
Electronic Energy	-3281.46998451	Eh
One Electron Energy	-5843.17143119	Eh
Two Electron Energy	2561.70144669	Eh
Potential Energy	-2154.60577738	Eh
Kinetic Energy	1074.86624082	Eh
Virial Ratio	2.00453386
Dispersion correction	-0.027783233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.95389	-12.99966	-0.04577
y	23.37367	-22.89036	0.48331
z	-2.82628	4.06439	1.23810
μ [Debye]			3.38029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73953655	Eh
Final Single Point Energy	-1079.76731979
CPCM Dielectric	-0.03091528	Eh
Nuclear Repulsion	2201.73044795	Eh
Dispersion correction	-0.027783233	Eh

Report data

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