Resmethrin_RR_CONF29_octanol

Title:	Resmethrin_RR_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445376
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_CONF29_octanol
O	1.842124	-2.175329	-0.879022
O	2.252698	-1.685481	1.264808
O	-2.519514	-2.404441	-0.762845
C	4.120393	0.545979	0.056934
C	2.781529	1.112836	0.374041
C	2.876404	-0.152453	-0.465901
C	4.961035	1.214578	-1.004285
C	4.940221	-0.065924	1.165521
C	2.255663	2.363613	-0.231159
C	2.319913	-1.396504	0.091617
C	0.977665	2.556234	-0.569369
C	0.505925	3.853611	-1.150723
C	-0.083281	1.509875	-0.410103
C	1.015427	-3.294043	-0.517105
C	-0.391349	-2.850137	-0.322228
C	-0.970147	-2.167302	0.798628
C	-1.385868	-2.958476	-1.234350
C	-2.260909	-1.917412	0.474728
C	-3.361600	-1.209997	1.182510
C	-3.482560	0.245391	0.787727
C	-3.818331	0.612181	-0.514733
C	-3.253434	1.249328	1.723531
C	-3.913922	1.949371	-0.871221
C	-3.353640	2.589403	1.370533
C	-3.680351	2.944248	0.070071
H	2.449935	0.921666	1.392474
H	2.696332	-0.024018	-1.527096
H	5.540903	2.035279	-0.576224
H	4.360973	1.621477	-1.818787
H	5.667670	0.504717	-1.438652
H	5.582694	-0.862979	0.785444
H	4.334219	-0.478060	1.969221
H	5.589065	0.695458	1.603932
H	2.962186	3.176625	-0.376272
H	-0.248755	4.317152	-0.509345
H	1.318845	4.567432	-1.284911
H	0.028508	3.697381	-2.121855
H	0.240768	0.649224	0.171450
H	-0.961989	1.929771	0.083523
H	-0.418875	1.145995	-1.385384
H	1.411905	-3.801994	0.362370
H	1.084153	-3.980622	-1.359820
H	-0.487904	-1.898476	1.724733
H	-1.429083	-3.398200	-2.219154
H	-3.174540	-1.279758	2.254760
H	-4.308002	-1.726592	0.998307
H	-4.012864	-0.149358	-1.260480
H	-2.992862	0.982526	2.741177
H	-4.173991	2.215538	-1.888045
H	-3.171413	3.355443	2.113762
H	-3.754829	3.987545	-0.209205

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	1.333038
O1	C14	1.437335
O2	C10	1.210125
O3	C18	1.354866
O3	C17	1.347006
C4	C5	1.488100
C4	C7	1.509930
C4	C6	1.519432
C4	C8	1.508479
C5	H26	1.087983
C5	C9	1.485680
C5	C6	1.521664
C6	C10	1.472471
C6	H27	1.084000
C7	H29	1.090438
C7	H28	1.092261
C7	H30	1.091746
C8	H32	1.087671
C8	H31	1.092029
C8	H33	1.092202
C9	H34	1.086840
C9	C11	1.335952
C11	C12	1.497898
C11	C13	1.498612
C12	H37	1.093358
C12	H36	1.090131
C12	H35	1.093516
C13	H40	1.093712
C13	H39	1.091837
C13	H38	1.088086
C14	H42	1.089166
C14	H41	1.090268
C14	C15	1.487968
C15	C17	1.353799
C15	C16	1.434430
C16	H43	1.078191
C16	C18	1.354039
C17	H44	1.079381
C18	C19	1.487586
C19	C20	1.512825
C19	H45	1.090678
C19	H46	1.093836
C20	C21	1.394159
C20	C22	1.391444
C21	C23	1.387191
C21	H47	1.083477
C22	C24	1.389406
C22	H48	1.083829
C23	C25	1.389376
C23	H49	1.082780
C24	C25	1.387032
C24	H50	1.082780
C25	H51	1.082594

Solvation input


CPCM Dielectric	-0.02276800Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75155172	Eh
Nuclear Repulsion	2206.27247760	Eh
Electronic Energy	-3286.02402932	Eh
One Electron Energy	-5851.94016452	Eh
Two Electron Energy	2565.91613520	Eh
Potential Energy	-2154.61093074	Eh
Kinetic Energy	1074.85937902	Eh
Virial Ratio	2.00455145
Dispersion correction	-0.027760252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.21041	-13.53170	-0.32129
y	17.05748	-16.72533	0.33215
z	-1.80312	1.08065	-0.72246
μ [Debye]			2.17989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75155172	Eh
Final Single Point Energy	-1079.77931197
CPCM Dielectric	-0.022768	Eh
Nuclear Repulsion	2206.2724776	Eh
Dispersion correction	-0.027760252	Eh

Report data

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