Resmethrin_RR_CONF365_water

Title:	Resmethrin_RR_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445138
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_CONF365_water
O	1.833351	-2.048263	-0.316986
O	2.190427	-0.808790	1.513028
O	-2.431617	-1.104809	-0.969609
C	4.792791	0.140292	0.035092
C	3.679470	1.064639	-0.305587
C	3.482083	-0.438904	-0.470066
C	5.946574	0.005052	-0.929526
C	5.208394	-0.004896	1.478191
C	3.677140	1.941329	-1.503425
C	2.469241	-1.095160	0.368912
C	2.578090	2.282285	-2.182230
C	2.643633	3.189730	-3.371628
C	1.209052	1.783406	-1.830733
C	0.653432	-2.637769	0.255239
C	-0.542199	-1.799611	-0.027936
C	-0.913649	-0.536511	0.542299
C	-1.500945	-2.083978	-0.939819
C	-2.062091	-0.160227	-0.066042
C	-2.965390	1.003508	0.118913
C	-4.228210	0.619134	0.853363
C	-4.177272	0.313903	2.211851
C	-5.447895	0.536233	0.191710
C	-5.323186	-0.062148	2.895831
C	-6.598505	0.157786	0.874136
C	-6.539372	-0.142406	2.227306
H	3.157611	1.467424	0.559471
H	3.510542	-0.799784	-1.491372
H	5.630371	0.065190	-1.970972
H	6.448359	-0.954278	-0.791813
H	6.684887	0.790906	-0.759144
H	5.584841	-1.008806	1.681956
H	4.403807	0.204233	2.178489
H	6.016569	0.696776	1.692290
H	4.634837	2.339226	-1.827326
H	3.665936	3.484114	-3.607761
H	2.216120	2.708315	-4.254786
H	2.059893	4.097929	-3.202476
H	0.847899	1.084591	-2.590352
H	1.166965	1.277494	-0.868039
H	0.492118	2.607253	-1.805752
H	0.788260	-2.812549	1.322560
H	0.556028	-3.605908	-0.232532
H	-0.401129	0.018211	1.311173
H	-1.640798	-2.915347	-1.613363
H	-3.215419	1.445303	-0.848640
H	-2.419638	1.761504	0.682957
H	-3.230683	0.371005	2.737241
H	-5.501739	0.771687	-0.864528
H	-5.268034	-0.292766	3.951944
H	-7.541371	0.098416	0.345883
H	-7.434496	-0.436140	2.759937

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	1.335372
O1	C14	1.437765
O2	C10	1.211918
O3	C17	1.351225
O3	C18	1.358388
C4	C8	1.508754
C4	C6	1.519410
C4	C7	1.509965
C4	C5	1.486594
C5	C9	1.484388
C5	H26	1.087611
C5	C6	1.525338
C6	H27	1.083564
C6	C10	1.469832
C7	H28	1.090051
C7	H29	1.091360
C7	H30	1.091651
C8	H33	1.091480
C8	H32	1.086974
C8	H31	1.091361
C9	H34	1.086470
C9	C11	1.336016
C11	C12	1.497471
C11	C13	1.498898
C12	H35	1.089736
C12	H36	1.092930
C12	H37	1.092790
C13	H38	1.093524
C13	H39	1.088346
C13	H40	1.092402
C14	H41	1.089909
C14	C15	1.487357
C14	H42	1.088440
C15	C17	1.353362
C15	C16	1.434770
C16	C18	1.352992
C16	H43	1.077757
C17	H44	1.079071
C18	C19	1.484735
C19	H46	1.091123
C19	H45	1.092637
C19	C20	1.510587
C20	C21	1.393288
C20	C22	1.390068
C21	C23	1.386493
C21	H47	1.084125
C22	H48	1.083502
C22	C24	1.390263
C23	H49	1.082405
C23	C25	1.390135
C24	H50	1.082392
C24	C25	1.387329
C25	H51	1.082230

Solvation input


CPCM Dielectric	-0.02868057Eh
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	-1079.73868641	Eh
Nuclear Repulsion	2109.48321694	Eh
Electronic Energy	-3189.22190335	Eh
One Electron Energy	-5658.30076650	Eh
Two Electron Energy	2469.07886315	Eh
Potential Energy	-2154.60201461	Eh
Kinetic Energy	1074.86332821	Eh
Virial Ratio	2.00453579
Dispersion correction	-0.024361545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97407	-19.86205	0.11202
y	11.76979	-11.62021	0.14958
z	-7.12229	6.12253	-0.99976
μ [Debye]			2.58519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73868641	Eh
Final Single Point Energy	-1079.76304795
CPCM Dielectric	-0.02868057	Eh
Nuclear Repulsion	2109.48321694	Eh
Dispersion correction	-0.024361545	Eh

Report data

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