Resmethrin_RR_CONF1063_water

Title:	Resmethrin_RR_CONF1063_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463115
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_CONF1063_water
O	1.145802	0.400041	-0.060737
O	2.601229	1.934019	0.654482
O	-3.164469	-0.030648	-0.766131
C	4.683524	-0.380320	0.164478
C	4.714253	0.591089	-0.961875
C	3.381705	0.002925	-0.527120
C	5.137066	-1.799798	-0.078253
C	4.987888	0.102690	1.560839
C	5.277129	0.260057	-2.296345
C	2.377703	0.884240	0.089833
C	4.871824	0.801684	-3.448013
C	5.515773	0.442131	-4.751529
C	3.757792	1.797456	-3.542913
C	0.058171	1.206157	0.427379
C	-1.207222	0.489460	0.139527
C	-1.741312	-0.658409	0.810682
C	-2.115189	0.819468	-0.806818
C	-2.930949	-0.929434	0.225580
C	-4.003324	-1.916455	0.519307
C	-5.062218	-1.326290	1.421560
C	-5.067683	-1.618776	2.781991
C	-6.020010	-0.447496	0.920340
C	-6.007147	-1.044478	3.628145
C	-6.958068	0.130355	1.764374
C	-6.953095	-0.163793	3.122146
H	4.842775	1.625939	-0.653224
H	2.968156	-0.767105	-1.168118
H	6.220568	-1.879693	0.030113
H	4.873908	-2.161691	-1.072071
H	4.683129	-2.474832	0.649294
H	6.053082	-0.024450	1.763104
H	4.441934	-0.479006	2.305814
H	4.753331	1.153424	1.713307
H	6.095282	-0.454368	-2.321335
H	4.780589	0.037003	-5.451501
H	5.944011	1.325085	-5.232814
H	6.309569	-0.294552	-4.630344
H	4.104616	2.719314	-4.016596
H	2.952927	1.413508	-4.175148
H	3.327962	2.059399	-2.577536
H	0.065611	2.178773	-0.068435
H	0.174705	1.369673	1.500434
H	-1.298531	-1.198125	1.633246
H	-2.146603	1.601914	-1.549241
H	-3.548945	-2.782127	1.001985
H	-4.452014	-2.268396	-0.412764
H	-4.330034	-2.303512	3.183606
H	-6.037201	-0.213903	-0.137575
H	-5.998257	-1.285563	4.683321
H	-7.695970	0.811611	1.360543
H	-7.685083	0.286883	3.779702

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	1.332179
O1	C14	1.439104
O2	C10	1.212777
O3	C17	1.351052
O3	C18	1.358616
C4	C8	1.508562
C4	C7	1.509813
C4	C6	1.523127
C4	C5	1.487700
C5	H26	1.087519
C5	C9	1.485672
C5	C6	1.520077
C6	C10	1.471519
C6	H27	1.083904
C7	H28	1.091835
C7	H30	1.091354
C7	H29	1.089905
C8	H33	1.087339
C8	H31	1.091657
C8	H32	1.091524
C9	C11	1.335654
C9	H34	1.086463
C11	C12	1.497699
C11	C13	1.497209
C12	H36	1.092992
C12	H37	1.089725
C12	H35	1.092971
C13	H40	1.088724
C13	H38	1.092925
C13	H39	1.093135
C14	H42	1.091680
C14	C15	1.482475
C14	H41	1.091727
C15	C17	1.352360
C15	C16	1.432936
C16	C18	1.353157
C16	H43	1.078870
C17	H44	1.079074
C18	C19	1.486766
C19	C20	1.511162
C19	H45	1.090333
C19	H46	1.092676
C20	C21	1.391528
C20	C22	1.393150
C21	H47	1.083644
C21	C23	1.388664
C22	H48	1.083534
C22	C24	1.387897
C23	H49	1.082404
C23	C25	1.387969
C24	C25	1.389278
C24	H50	1.082446
C25	H51	1.082264

Solvation input


CPCM Dielectric	-0.03031404Eh
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	-1079.73999221	Eh
Nuclear Repulsion	2011.33077785	Eh
Electronic Energy	-3091.07077006	Eh
One Electron Energy	-5461.72606183	Eh
Two Electron Energy	2370.65529177	Eh
Potential Energy	-2154.59251361	Eh
Kinetic Energy	1074.85252139	Eh
Virial Ratio	2.00454711
Dispersion correction	-0.021716810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.64267	-27.81080	-0.16813
y	-1.97030	0.97860	-0.99170
z	-9.34700	8.86155	-0.48546
μ [Debye]			2.83886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73999221	Eh
Final Single Point Energy	-1079.76170902
CPCM Dielectric	-0.03031404	Eh
Nuclear Repulsion	2011.33077785	Eh
Dispersion correction	-0.021716810	Eh

Report data

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