Resmethrin_RR_CONF806_water

Title:	Resmethrin_RR_CONF806_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445047
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_CONF806_water
O	1.358503	-1.483880	-1.151873
O	0.718147	0.638580	-1.461981
O	-1.808966	-1.501227	1.612028
C	3.237136	1.127789	0.411999
C	3.549646	1.498998	-0.996141
C	2.938744	0.142186	-0.711696
C	4.358013	0.716116	1.335011
C	2.113713	1.840597	1.123402
C	4.942369	1.581732	-1.508157
C	1.567688	-0.162616	-1.144701
C	5.320140	1.249651	-2.745209
C	6.747827	1.362254	-3.182914
C	4.373281	0.737749	-3.786497
C	0.065466	-1.962103	-1.512888
C	-0.900687	-1.844945	-0.386295
C	-2.298178	-2.151194	-0.447129
C	-0.660329	-1.460343	0.887346
C	-2.797977	-1.927223	0.790621
C	-4.167968	-2.008684	1.354950
C	-4.705032	-0.645897	1.723594
C	-4.973999	-0.315353	3.046465
C	-4.921172	0.310863	0.733611
C	-5.453792	0.946638	3.377593
C	-5.400057	1.570044	1.060225
C	-5.668321	1.892236	2.385733
H	2.851254	2.208235	-1.435186
H	3.616038	-0.702905	-0.756197
H	5.131690	0.142777	0.824437
H	3.972337	0.098472	2.147969
H	4.831009	1.592467	1.782789
H	2.517493	2.689541	1.678641
H	1.621667	1.182948	1.842996
H	1.355472	2.230231	0.447048
H	5.694968	1.955839	-0.819428
H	6.846260	2.041334	-4.033492
H	7.395843	1.723118	-2.384611
H	7.128997	0.393811	-3.516676
H	4.423568	1.356221	-4.686067
H	4.649153	-0.273905	-4.095515
H	3.336504	0.716122	-3.455867
H	0.214171	-3.008581	-1.781639
H	-0.308555	-1.451634	-2.403256
H	-2.854777	-2.489503	-1.307240
H	0.226626	-1.141341	1.412796
H	-4.179156	-2.660166	2.232501
H	-4.809097	-2.477520	0.606286
H	-4.807829	-1.049975	3.825401
H	-4.709395	0.067265	-0.301312
H	-5.658844	1.189159	4.412335
H	-5.564769	2.301905	0.279994
H	-6.042098	2.875176	2.641245

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	1.337740
O1	C14	1.425122
O2	C10	1.210083
O3	C18	1.354372
O3	C17	1.358750
C4	C6	1.524186
C4	C7	1.509235
C4	C5	1.489402
C4	C8	1.508731
C5	H26	1.087901
C5	C9	1.486164
C5	C6	1.514942
C6	H27	1.083922
C6	C10	1.469759
C7	H29	1.091389
C7	H28	1.089945
C7	H30	1.091889
C8	H33	1.088209
C8	H32	1.091983
C8	H31	1.091803
C9	C11	1.335397
C9	H34	1.086604
C11	C12	1.497516
C11	C13	1.497620
C12	H35	1.092850
C12	H36	1.089695
C12	H37	1.092964
C13	H39	1.093179
C13	H40	1.088435
C13	H38	1.092823
C14	H42	1.092349
C14	H41	1.090622
C14	C15	1.488754
C15	C16	1.431946
C15	C17	1.351981
C16	H43	1.078910
C16	C18	1.353509
C17	H44	1.079143
C18	C19	1.483906
C19	H46	1.091490
C19	H45	1.093000
C19	C20	1.510472
C20	C22	1.393619
C20	C21	1.389817
C21	C23	1.390132
C21	H47	1.083524
C22	H48	1.084092
C22	C24	1.386198
C23	C25	1.387070
C23	H49	1.082383
C24	C25	1.390232
C24	H50	1.082364
C25	H51	1.082205

Solvation input


CPCM Dielectric	-0.03257481Eh
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	-1079.73932815	Eh
Nuclear Repulsion	2074.13897346	Eh
Electronic Energy	-3153.87830161	Eh
One Electron Energy	-5587.84588800	Eh
Two Electron Energy	2433.96758638	Eh
Potential Energy	-2154.59563238	Eh
Kinetic Energy	1074.85630422	Eh
Virial Ratio	2.00454296
Dispersion correction	-0.023173251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.32587	-24.70262	0.62325
y	8.73830	-9.69147	-0.95316
z	-6.34736	6.15779	-0.18957
μ [Debye]			2.93453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73932815	Eh
Final Single Point Energy	-1079.7625014
CPCM Dielectric	-0.03257481	Eh
Nuclear Repulsion	2074.13897346	Eh
Dispersion correction	-0.023173251	Eh

Report data

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