Resmethrin_RR_CONF43_water

Title:	Resmethrin_RR_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415980
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_CONF43_water
O	1.890138	-2.313650	0.355835
O	1.480972	-1.650341	-1.740915
O	-2.427866	-2.719186	-0.338091
C	1.339319	1.062634	-0.083588
C	2.467005	1.075284	-1.075993
C	2.333760	-0.091499	-0.137741
C	1.417822	1.948873	1.133675
C	-0.069134	0.889002	-0.595803
C	3.623967	1.992999	-0.941894
C	1.873222	-1.405233	-0.622602
C	3.833198	3.079794	-1.690818
C	5.043704	3.939994	-1.491504
C	2.899084	3.543031	-2.765816
C	1.113761	-3.510117	0.161555
C	-0.330060	-3.165477	0.233713
C	-1.004025	-2.577127	1.352815
C	-1.243673	-3.219489	-0.761485
C	-2.270405	-2.322133	0.951910
C	-3.410570	-1.626936	1.606849
C	-3.346264	-0.138392	1.356185
C	-2.713480	0.699785	2.270015
C	-3.859301	0.411265	0.184645
C	-2.597372	2.060844	2.021892
C	-3.745343	1.772327	-0.065842
C	-3.114260	2.601619	0.852202
H	2.153375	0.869497	-2.094978
H	3.020680	-0.131370	0.701650
H	1.067769	2.954901	0.893951
H	2.430269	2.034994	1.526671
H	0.781931	1.560935	1.931639
H	-0.701814	0.401159	0.149070
H	-0.125236	0.312413	-1.516689
H	-0.502847	1.869373	-0.802041
H	4.348991	1.754779	-0.168793
H	5.636220	4.000997	-2.408046
H	4.758895	4.965150	-1.241304
H	5.689505	3.565962	-0.697302
H	3.416499	3.620415	-3.725055
H	2.036553	2.893874	-2.900834
H	2.525466	4.544397	-2.538117
H	1.413086	-4.165283	0.977764
H	1.368451	-4.002120	-0.777747
H	-0.589924	-2.360769	2.325371
H	-1.201103	-3.578620	-1.777824
H	-3.364958	-1.822903	2.678481
H	-4.356718	-2.035121	1.245875
H	-2.306285	0.283571	3.184004
H	-4.354710	-0.227593	-0.536997
H	-2.104570	2.698892	2.744145
H	-4.152077	2.186067	-0.979568
H	-3.026497	3.662482	0.657474

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	1.439458
O1	C10	1.335233
O2	C10	1.210191
O3	C17	1.353469
O3	C18	1.358877
C4	C7	1.507750
C4	C6	1.524424
C4	C5	1.502233
C4	C8	1.508725
C5	C6	1.503148
C5	H26	1.085837
C5	C9	1.482816
C6	H27	1.085369
C6	C10	1.474138
C7	H30	1.091604
C7	H28	1.091832
C7	H29	1.089455
C8	H33	1.091681
C8	H32	1.087949
C8	H31	1.092296
C9	C11	1.336334
C9	H34	1.086321
C11	C12	1.498331
C11	C13	1.497591
C12	H36	1.093006
C12	H37	1.089824
C12	H35	1.093090
C13	H38	1.092633
C13	H40	1.092781
C13	H39	1.087931
C14	H41	1.088593
C14	H42	1.090515
C14	C15	1.486137
C15	C17	1.352045
C15	C16	1.432750
C16	H43	1.078960
C16	C18	1.352577
C17	H44	1.078764
C18	C19	1.487353
C19	H46	1.091839
C19	C20	1.510871
C19	H45	1.090357
C20	C22	1.392062
C20	C21	1.392136
C21	H47	1.083706
C21	C23	1.388354
C22	C24	1.388604
C22	H48	1.083668
C23	H49	1.082409
C23	C25	1.388447
C24	H50	1.082362
C24	C25	1.388811
C25	H51	1.082151

Solvation input


CPCM Dielectric	-0.03064471Eh
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	-1079.73901637	Eh
Nuclear Repulsion	2205.68273795	Eh
Electronic Energy	-3285.42175432	Eh
One Electron Energy	-5851.07901391	Eh
Two Electron Energy	2565.65725958	Eh
Potential Energy	-2154.60575787	Eh
Kinetic Energy	1074.86674150	Eh
Virial Ratio	2.00453291
Dispersion correction	-0.028064440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44504	-12.51449	-0.06945
y	23.90828	-23.36543	0.54285
z	-2.40135	3.65450	1.25315
μ [Debye]			3.47577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73901637	Eh
Final Single Point Energy	-1079.76708081
CPCM Dielectric	-0.03064471	Eh
Nuclear Repulsion	2205.68273795	Eh
Dispersion correction	-0.028064440	Eh

Report data

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