Resmethrin_RR_CONF31_octanol

Title:	Resmethrin_RR_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445370
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_CONF31_octanol
O	1.814296	-2.117439	-0.657912
O	2.290119	-1.541122	1.454141
O	-2.528358	-2.744128	-0.747771
C	4.136361	0.599615	-0.013878
C	2.877657	1.207802	0.491732
C	2.804724	-0.055717	-0.351369
C	4.844960	1.238029	-1.183824
C	5.076013	-0.055845	0.967308
C	2.279220	2.459367	-0.035409
C	2.303476	-1.293349	0.269636
C	0.960936	2.676888	-0.038975
C	0.360004	3.932155	-0.588693
C	-0.011179	1.649819	0.465446
C	1.054595	-3.264957	-0.246806
C	-0.389000	-2.912686	-0.186653
C	-1.052904	-2.055371	0.750317
C	-1.340871	-3.294457	-1.069933
C	-2.346955	-1.982612	0.357903
C	-3.512093	-1.211210	0.868949
C	-3.532782	0.227542	0.400284
C	-3.763231	1.256790	1.307977
C	-3.329677	0.554517	-0.939514
C	-3.793812	2.581751	0.891006
C	-3.352490	1.876786	-1.357507
C	-3.585157	2.897110	-0.443690
H	2.689986	1.021237	1.547070
H	2.486903	0.081188	-1.378885
H	5.505773	2.038341	-0.843721
H	4.154020	1.664953	-1.911237
H	5.460688	0.503940	-1.707386
H	5.627259	-0.872350	0.496208
H	4.566682	-0.454935	1.842067
H	5.808550	0.672753	1.320610
H	2.947549	3.221057	-0.426687
H	-0.338047	3.704688	-1.399373
H	-0.218932	4.459131	0.174426
H	1.113877	4.617865	-0.976190
H	-0.276196	0.944213	-0.327222
H	0.386941	1.065507	1.295158
H	-0.940069	2.112320	0.801098
H	1.422172	-3.655166	0.702270
H	1.231085	-4.021538	-1.010495
H	-0.620960	-1.554930	1.602708
H	-1.318002	-3.936511	-1.937204
H	-3.494257	-1.231649	1.959821
H	-4.437820	-1.710969	0.569410
H	-3.917551	1.021814	2.354830
H	-3.149579	-0.225963	-1.669270
H	-3.972778	3.367727	1.613930
H	-3.188119	2.111426	-2.401724
H	-3.601655	3.929027	-0.770472

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	1.333704
O1	C14	1.436298
O2	C10	1.210216
O3	C17	1.347878
O3	C18	1.354743
C4	C5	1.486563
C4	C7	1.509456
C4	C6	1.522044
C4	C8	1.508410
C5	H26	1.088010
C5	C9	1.484055
C5	C6	1.520730
C6	C10	1.472627
C6	H27	1.084224
C7	H29	1.090317
C7	H28	1.092174
C7	H30	1.091845
C8	H32	1.088069
C8	H31	1.092011
C8	H33	1.091919
C9	C11	1.336114
C9	H34	1.086248
C11	C13	1.501439
C11	C12	1.496330
C12	H37	1.090264
C12	H36	1.093262
C12	H35	1.093718
C13	H39	1.090111
C13	H40	1.090599
C13	H38	1.093817
C14	H42	1.089396
C14	H41	1.090010
C14	C15	1.487172
C15	C17	1.353511
C15	C16	1.433063
C16	H43	1.078697
C16	C18	1.354197
C17	H44	1.079312
C18	C19	1.487876
C19	C20	1.513302
C19	H45	1.091209
C19	H46	1.093825
C20	C22	1.393995
C20	C21	1.391533
C21	C23	1.389360
C21	H47	1.083942
C22	C24	1.386951
C22	H48	1.083572
C23	H49	1.082777
C23	C25	1.387228
C24	H50	1.082803
C24	C25	1.389337
C25	H51	1.082549

Solvation input


CPCM Dielectric	-0.02302905Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75044597	Eh
Nuclear Repulsion	2204.35944807	Eh
Electronic Energy	-3284.10989403	Eh
One Electron Energy	-5847.95138323	Eh
Two Electron Energy	2563.84148919	Eh
Potential Energy	-2154.60689031	Eh
Kinetic Energy	1074.85644435	Eh
Virial Ratio	2.00455317
Dispersion correction	-0.028176817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12795	-13.45342	-0.32547
y	17.53597	-17.23662	0.29936
z	-0.74345	-0.00494	-0.74839
μ [Debye]			2.20951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75044597	Eh
Final Single Point Energy	-1079.77862278
CPCM Dielectric	-0.02302905	Eh
Nuclear Repulsion	2204.35944807	Eh
Dispersion correction	-0.028176817	Eh

Report data

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