Resmethrin_RR_CONF686_water

Title:	Resmethrin_RR_CONF686_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445083
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_CONF686_water
O	1.961717	-2.251382	-0.328292
O	1.805205	-0.808775	1.375227
O	-2.041794	-1.158058	-0.911519
C	4.397390	0.442147	0.107132
C	3.203947	1.197807	-0.359490
C	3.226857	-0.322751	-0.490702
C	5.649283	0.437251	-0.736719
C	4.688091	0.378531	1.586291
C	3.191606	2.041966	-1.577877
C	2.279362	-1.115151	0.303823
C	2.083892	2.491952	-2.174862
C	2.153769	3.378636	-3.379666
C	0.699693	2.164338	-1.705613
C	0.902827	-3.038347	0.216750
C	-0.421937	-2.404541	-0.040198
C	-1.639618	-2.655269	0.669088
C	-0.727690	-1.490330	-0.989448
C	-2.588766	-1.875267	0.099536
C	-4.019226	-1.634991	0.412340
C	-4.259532	-0.237877	0.936428
C	-3.657529	0.177663	2.122754
C	-5.072709	0.655918	0.249283
C	-3.866761	1.457791	2.612423
C	-5.285815	1.940059	0.738161
C	-4.684030	2.344426	1.920624
H	2.556237	1.541751	0.442200
H	3.401576	-0.704070	-1.489894
H	6.253738	1.323157	-0.532216
H	5.438432	0.415285	-1.805538
H	6.257894	-0.438085	-0.503926
H	5.164241	-0.566641	1.852771
H	3.802278	0.497790	2.205207
H	5.379865	1.179683	1.852322
H	4.152925	2.324060	-1.996791
H	3.180991	3.591702	-3.674568
H	1.643394	2.922615	-4.231710
H	1.651133	4.331445	-3.194021
H	0.101749	1.765035	-2.528312
H	0.676068	1.438974	-0.893807
H	0.184499	3.065855	-1.364134
H	1.049721	-3.218354	1.283529
H	0.981086	-4.002274	-0.287097
H	-1.782758	-3.324718	1.502823
H	-0.154413	-0.997167	-1.758858
H	-4.324537	-2.372531	1.157072
H	-4.637215	-1.807720	-0.472419
H	-3.016590	-0.506638	2.666893
H	-5.545659	0.346985	-0.675333
H	-3.392420	1.764590	3.535734
H	-5.922444	2.624043	0.191855
H	-4.848117	3.343854	2.302003

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	1.427457
O1	C10	1.338465
O2	C10	1.211032
O3	C17	1.357699
O3	C18	1.354917
C4	C5	1.487637
C4	C8	1.508796
C4	C6	1.520731
C4	C7	1.509750
C5	C9	1.482303
C5	H26	1.086523
C5	C6	1.526381
C6	H27	1.083658
C6	C10	1.468644
C7	H29	1.089640
C7	H30	1.091244
C7	H28	1.091795
C8	H31	1.091366
C8	H32	1.087173
C8	H33	1.091407
C9	H34	1.085910
C9	C11	1.336379
C11	C12	1.497546
C11	C13	1.497843
C12	H35	1.089747
C12	H36	1.092894
C12	H37	1.093139
C13	H40	1.093053
C13	H39	1.088917
C13	H38	1.092618
C14	H42	1.090478
C14	H41	1.091787
C14	C15	1.490883
C15	C17	1.352901
C15	C16	1.431327
C16	H43	1.078779
C16	C18	1.354132
C17	H44	1.078818
C18	C19	1.483845
C19	C20	1.511404
C19	H45	1.091699
C19	H46	1.092952
C20	C21	1.393718
C20	C22	1.390070
C21	C23	1.386464
C21	H47	1.084047
C22	C24	1.390480
C22	H48	1.083529
C23	C25	1.390193
C23	H49	1.082418
C24	C25	1.387039
C24	H50	1.082396
C25	H51	1.082234

Solvation input


CPCM Dielectric	-0.03174913Eh
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	-1079.73892883	Eh
Nuclear Repulsion	2125.31170335	Eh
Electronic Energy	-3205.05063219	Eh
One Electron Energy	-5690.33502738	Eh
Two Electron Energy	2485.28439520	Eh
Potential Energy	-2154.58991698	Eh
Kinetic Energy	1074.85098815	Eh
Virial Ratio	2.00454755
Dispersion correction	-0.023647398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.07703	-16.91908	0.15795
y	13.63352	-14.04478	-0.41126
z	-6.15800	5.38981	-0.76819
μ [Debye]			2.25089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73892883	Eh
Final Single Point Energy	-1079.76257623
CPCM Dielectric	-0.03174913	Eh
Nuclear Repulsion	2125.31170335	Eh
Dispersion correction	-0.023647398	Eh

Report data

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