Resmethrin_RR_CONF662_water

Title:	Resmethrin_RR_CONF662_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445086
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_CONF662_water
O	1.609605	-1.716427	-0.078100
O	1.878569	0.115839	1.175804
O	-1.899676	0.335582	-1.138008
C	4.786896	0.078787	-0.031852
C	3.936494	1.036214	-0.787436
C	3.440787	-0.387963	-0.568356
C	5.985088	-0.538324	-0.712179
C	4.995203	0.292973	1.446917
C	4.254015	1.505490	-2.159139
C	2.260183	-0.602844	0.279222
C	3.349707	1.980470	-3.020434
C	3.744185	2.465859	-4.380990
C	1.886508	2.064750	-2.713200
C	0.368067	-1.992137	0.568973
C	-0.712413	-1.086484	0.085972
C	-1.959842	-0.833630	0.741607
C	-0.733364	-0.356202	-1.051552
C	-2.640512	0.034683	-0.044646
C	-3.966625	0.698592	0.079304
C	-4.783203	0.083907	1.182609
C	-5.498333	-1.089315	0.954941
C	-4.814461	0.653238	2.451175
C	-6.233769	-1.678443	1.972981
C	-5.548158	0.064978	3.474017
C	-6.260750	-1.102074	3.237036
H	3.423381	1.762326	-0.162070
H	3.500961	-1.047531	-1.426234
H	6.255856	-1.476695	-0.225252
H	6.847726	0.127663	-0.647744
H	5.806866	-0.753714	-1.765537
H	5.110012	-0.658123	1.970074
H	4.185678	0.844064	1.919340
H	5.911763	0.864694	1.603632
H	5.295452	1.474023	-2.466052
H	3.458377	3.511315	-4.521777
H	4.817008	2.382499	-4.553108
H	3.230667	1.898852	-5.161685
H	1.630396	1.703019	-1.718793
H	1.534042	3.096093	-2.795144
H	1.309168	1.485898	-3.439139
H	0.467928	-1.934616	1.654760
H	0.146612	-3.030513	0.320834
H	-2.293155	-1.248780	1.679726
H	-0.033903	-0.221514	-1.861941
H	-4.501886	0.618450	-0.870995
H	-3.827976	1.767706	0.266341
H	-5.480261	-1.543723	-0.028805
H	-4.262186	1.565983	2.641087
H	-6.788894	-2.587197	1.779256
H	-5.563769	0.521340	4.455319
H	-6.836285	-1.559330	4.031356

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	1.338282
O1	C14	1.426932
O2	C10	1.210782
O3	C17	1.358795
O3	C18	1.354555
C4	C8	1.508650
C4	C7	1.509747
C4	C6	1.522400
C4	C5	1.486862
C5	C9	1.484119
C5	H26	1.087017
C5	C6	1.523812
C6	H27	1.083792
C6	C10	1.469145
C7	H29	1.091712
C7	H28	1.091308
C7	H30	1.089825
C8	H32	1.087297
C8	H31	1.091539
C8	H33	1.091562
C9	H34	1.086175
C9	C11	1.336117
C11	C13	1.497480
C11	C12	1.497440
C12	H35	1.092925
C12	H36	1.089735
C12	H37	1.093015
C13	H39	1.092985
C13	H38	1.088709
C13	H40	1.093334
C14	H41	1.091886
C14	C15	1.490280
C14	H42	1.090339
C15	C17	1.351929
C15	C16	1.431737
C16	H43	1.078663
C16	C18	1.354796
C17	H44	1.078942
C18	C19	1.488192
C19	H46	1.094171
C19	H45	1.093616
C19	C20	1.503968
C20	C22	1.390818
C20	C21	1.392729
C21	H47	1.083776
C21	C23	1.387207
C22	H48	1.083595
C22	C24	1.389448
C23	C25	1.389519
C23	H49	1.082371
C24	H50	1.082342
C24	C25	1.387789
C25	H51	1.082251

Solvation input


CPCM Dielectric	-0.03026069Eh
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	-1079.73867754	Eh
Nuclear Repulsion	2080.09443690	Eh
Electronic Energy	-3159.83311444	Eh
One Electron Energy	-5599.50280986	Eh
Two Electron Energy	2439.66969542	Eh
Potential Energy	-2154.58934686	Eh
Kinetic Energy	1074.85066932	Eh
Virial Ratio	2.00454762
Dispersion correction	-0.023578985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.98399	-21.86286	0.12113
y	6.86596	-7.42858	-0.56261
z	-8.89327	8.19259	-0.70068
μ [Debye]			2.30472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73867754	Eh
Final Single Point Energy	-1079.76225653
CPCM Dielectric	-0.03026069	Eh
Nuclear Repulsion	2080.0944369	Eh
Dispersion correction	-0.023578985	Eh

Report data

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