Resmethrin_RS_CONF122_water

Title:	Resmethrin_RS_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444892
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_RS_CONF122_water
O	2.052952	1.740357	-1.005604
O	2.669624	1.218988	1.082041
O	-2.342355	2.313244	-0.461168
C	4.530429	-0.897407	-0.241130
C	3.214189	-1.567444	-0.070125
C	3.289107	-0.192066	-0.755421
C	5.300073	-0.377307	0.947459
C	5.432691	-1.429738	-1.330261
C	2.556068	-1.749196	1.243698
C	2.670174	0.969467	-0.103291
C	1.248557	-1.989187	1.376197
C	0.616995	-2.207620	2.714968
C	0.329518	-2.049350	0.188325
C	1.274968	2.854284	-0.540677
C	-0.130833	2.444137	-0.280300
C	-0.623746	1.483831	0.665510
C	-1.221688	2.904885	-0.933997
C	-1.966184	1.439426	0.508175
C	-3.027651	0.629706	1.154451
C	-3.855555	-0.168290	0.174167
C	-3.253662	-0.884060	-0.859425
C	-5.239687	-0.219507	0.302964
C	-4.018711	-1.638483	-1.736775
C	-6.008650	-0.974933	-0.573633
C	-5.400277	-1.686610	-1.597630
H	2.995911	-2.350833	-0.791577
H	3.160988	-0.211136	-1.830984
H	5.952316	0.444485	0.647104
H	4.677768	-0.024005	1.764181
H	5.937307	-1.171616	1.340700
H	4.863103	-1.814614	-2.176879
H	6.100174	-0.650183	-1.701734
H	6.051719	-2.244032	-0.948633
H	3.176619	-1.709368	2.133444
H	1.342434	-2.162259	3.527004
H	0.116594	-3.178374	2.760779
H	-0.154830	-1.456020	2.904501
H	0.495073	-2.956655	-0.399167
H	0.475081	-1.204957	-0.488533
H	-0.716767	-2.052870	0.494667
H	1.308245	3.587740	-1.344912
H	1.737357	3.303886	0.338231
H	-0.056376	0.893474	1.367455
H	-1.348384	3.628227	-1.724582
H	-3.688016	1.269029	1.747063
H	-2.536476	-0.042134	1.863263
H	-2.177163	-0.854638	-0.982807
H	-5.722528	0.335991	1.098318
H	-3.534604	-2.187837	-2.533950
H	-7.084426	-1.002388	-0.457261
H	-5.997136	-2.271674	-2.285142

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	1.337686
O1	C14	1.436053
O2	C10	1.211310
O3	C18	1.358193
O3	C17	1.352590
C4	C6	1.517525
C4	C7	1.508509
C4	C5	1.486836
C4	C8	1.511178
C5	C9	1.480638
C5	H26	1.087123
C5	C6	1.538476
C6	C10	1.468847
C6	H27	1.083335
C7	H29	1.085873
C7	H28	1.091319
C7	H30	1.091619
C8	H31	1.090560
C8	H33	1.091746
C8	H32	1.091436
C9	H34	1.085503
C9	C11	1.335940
C11	C12	1.496293
C11	C13	1.503094
C12	H35	1.089827
C12	H37	1.093864
C12	H36	1.093098
C13	H39	1.091936
C13	H40	1.090216
C13	H38	1.093507
C14	H41	1.088972
C14	H42	1.090149
C14	C15	1.487378
C15	C16	1.435168
C15	C17	1.352617
C16	H43	1.078498
C16	C18	1.352356
C17	H44	1.079027
C18	C19	1.483250
C19	H46	1.093177
C19	H45	1.093620
C19	C20	1.511019
C20	C22	1.391055
C20	C21	1.393885
C21	H47	1.083946
C21	C23	1.387154
C22	H48	1.083652
C22	C24	1.389386
C23	H49	1.082422
C23	C25	1.389389
C24	H50	1.082400
C24	C25	1.387506
C25	H51	1.082226

Solvation input


CPCM Dielectric	-0.03089016Eh
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	-1079.73676957	Eh
Nuclear Repulsion	2179.03185261	Eh
Electronic Energy	-3258.76862219	Eh
One Electron Energy	-5797.43928635	Eh
Two Electron Energy	2538.67066416	Eh
Potential Energy	-2154.58698796	Eh
Kinetic Energy	1074.85021838	Eh
Virial Ratio	2.00454626
Dispersion correction	-0.026944476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30532	-14.38967	-0.08435
y	-15.32968	14.81685	-0.51284
z	3.95810	-4.66901	-0.71091
μ [Debye]			2.23838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73676957	Eh
Final Single Point Energy	-1079.76371405
CPCM Dielectric	-0.03089016	Eh
Nuclear Repulsion	2179.03185261	Eh
Dispersion correction	-0.026944476	Eh

Report data

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