Resmethrin_RR_CONF405_water

Title:	Resmethrin_RR_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463196
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_CONF405_water
O	1.104619	-1.299454	-1.540484
O	0.991834	0.934456	-1.501926
O	-2.543794	-2.152374	0.881651
C	3.529593	0.476479	0.336225
C	3.908916	1.070283	-0.986713
C	3.039020	-0.171255	-0.950297
C	4.538683	-0.319835	1.126995
C	2.575093	1.242727	1.218624
C	5.270694	0.983628	-1.545689
C	1.624788	-0.088173	-1.354874
C	5.911688	1.933478	-2.235706
C	7.301193	1.697081	-2.748688
C	5.352055	3.280252	-2.573635
C	-0.286387	-1.403188	-1.894435
C	-1.159255	-1.409685	-0.690633
C	-1.463830	-0.336261	0.212493
C	-1.843677	-2.480848	-0.227676
C	-2.301726	-0.842192	1.146184
C	-2.983943	-0.245142	2.322753
C	-4.479418	-0.168495	2.132393
C	-5.303433	-1.216203	2.532361
C	-5.054462	0.941334	1.519314
C	-6.675318	-1.156589	2.324031
C	-6.425490	1.005360	1.312926
C	-7.240650	-0.045597	1.713058
H	3.363303	1.975897	-1.228139
H	3.524288	-1.110902	-1.190936
H	5.168010	-0.953129	0.503942
H	4.029144	-0.968168	1.842065
H	5.191316	0.346772	1.693698
H	1.917117	1.910761	0.667364
H	3.142465	1.855803	1.921071
H	1.953908	0.563289	1.805565
H	5.794567	0.046325	-1.381842
H	7.666928	0.699278	-2.507079
H	7.344054	1.819385	-3.834062
H	8.001724	2.424171	-2.329994
H	5.258114	3.392054	-3.656219
H	4.377410	3.479876	-2.135485
H	6.030560	4.069455	-2.243180
H	-0.372394	-2.351045	-2.422890
H	-0.560125	-0.608315	-2.588438
H	-1.112815	0.681859	0.173614
H	-1.928692	-3.499308	-0.573832
H	-2.572064	0.753476	2.472272
H	-2.751683	-0.823323	3.221160
H	-4.871795	-2.083787	3.017158
H	-4.424168	1.764846	1.204475
H	-7.303010	-1.979322	2.641307
H	-6.857822	1.878591	0.841633
H	-8.309907	0.003449	1.553390

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	1.331251
O1	C14	1.439076
O2	C10	1.211621
O3	C18	1.358364
O3	C17	1.352282
C4	C5	1.498884
C4	C7	1.509204
C4	C6	1.521631
C4	C8	1.508918
C5	H26	1.084489
C5	C9	1.474586
C5	C6	1.516398
C6	C10	1.473308
C6	H27	1.084587
C7	H30	1.091534
C7	H28	1.088719
C7	H29	1.091463
C8	H32	1.091423
C8	H31	1.087699
C8	H33	1.091791
C9	H34	1.086198
C9	C11	1.337614
C11	C12	1.499919
C11	C13	1.497059
C12	H37	1.093027
C12	H36	1.093084
C12	H35	1.089838
C13	H38	1.092389
C13	H40	1.091976
C13	H39	1.087087
C14	H42	1.090136
C14	C15	1.486970
C14	H41	1.088621
C15	C17	1.352831
C15	C16	1.435493
C16	H43	1.077632
C16	C18	1.352706
C17	H44	1.079033
C18	C19	1.485329
C19	C20	1.509489
C19	H45	1.090522
C19	H46	1.093331
C20	C22	1.392215
C20	C21	1.391642
C21	H47	1.083532
C21	C23	1.388893
C22	H48	1.083774
C22	C24	1.387953
C23	H49	1.082382
C23	C25	1.388233
C24	H50	1.082386
C24	C25	1.388921
C25	H51	1.082225

Solvation input


CPCM Dielectric	-0.03007841Eh
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	-1079.74169348	Eh
Nuclear Repulsion	2040.04589619	Eh
Electronic Energy	-3119.78758967	Eh
One Electron Energy	-5519.50379141	Eh
Two Electron Energy	2399.71620174	Eh
Potential Energy	-2154.59994328	Eh
Kinetic Energy	1074.85824979	Eh
Virial Ratio	2.00454334
Dispersion correction	-0.022056106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.82014	-29.15526	0.66488
y	11.98773	-12.45296	-0.46523
z	-2.06027	2.32511	0.26484
μ [Debye]			2.16970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74169348	Eh
Final Single Point Energy	-1079.76374959
CPCM Dielectric	-0.03007841	Eh
Nuclear Repulsion	2040.04589619	Eh
Dispersion correction	-0.022056106	Eh

Report data

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