Resmethrin_RR_CONF75_octanol

Title:	Resmethrin_RR_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409297
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_CONF75_octanol
O	1.704217	-2.114295	0.004207
O	1.126007	-1.100487	-1.904484
O	-2.322017	-2.882693	1.419801
C	1.645740	1.372580	0.026668
C	2.650117	1.309346	-1.089349
C	2.392559	0.077840	-0.252506
C	1.992323	2.077472	1.315992
C	0.182253	1.492550	-0.325967
C	3.974589	1.956182	-1.012568
C	1.681287	-1.078490	-0.830876
C	4.584953	2.644408	-1.982769
C	5.957465	3.210969	-1.771506
C	4.008020	2.902686	-3.342041
C	0.879391	-3.254295	-0.297709
C	-0.523033	-2.999458	0.126599
C	-1.547134	-2.267530	-0.559924
C	-1.060433	-3.344580	1.320615
C	-2.612939	-2.223607	0.273171
C	-3.923032	-1.524570	0.195360
C	-3.854095	-0.179088	0.880714
C	-4.001639	-0.073984	2.261342
C	-3.581813	0.971400	0.145876
C	-3.873310	1.154922	2.894229
C	-3.456082	2.202269	0.776061
C	-3.597972	2.296976	2.153690
H	2.203243	1.270657	-2.076813
H	3.143082	-0.177892	0.488086
H	1.352405	1.722845	2.126531
H	1.833021	3.153632	1.219180
H	3.025069	1.921441	1.625348
H	-0.103777	2.546038	-0.358293
H	-0.440020	1.008864	0.430109
H	-0.066630	1.060293	-1.293160
H	4.509000	1.833342	-0.074653
H	6.658859	2.829663	-2.518938
H	5.956243	4.299108	-1.878929
H	6.356477	2.971037	-0.785812
H	2.953372	2.648037	-3.429784
H	4.113704	3.957058	-3.609003
H	4.549674	2.337530	-4.105845
H	1.312262	-4.071072	0.277805
H	0.949502	-3.513624	-1.354374
H	-1.494469	-1.827421	-1.542500
H	-0.676799	-3.903648	2.160438
H	-4.707308	-2.140755	0.641878
H	-4.180208	-1.393128	-0.856403
H	-4.219560	-0.958335	2.848848
H	-3.463541	0.904341	-0.929598
H	-3.989326	1.220767	3.968764
H	-3.245679	3.087650	0.189375
H	-3.497571	3.255220	2.647250

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	1.439129
O1	C10	1.330707
O2	C10	1.208906
O3	C17	1.347135
O3	C18	1.354175
C4	C5	1.502753
C4	C6	1.520536
C4	C7	1.509751
C4	C8	1.510145
C5	H26	1.084564
C5	C6	1.511042
C5	C9	1.475980
C6	C10	1.475642
C6	H27	1.084970
C7	H30	1.089317
C7	H29	1.092186
C7	H28	1.091892
C8	H32	1.092166
C8	H31	1.092106
C8	H33	1.088233
C9	C11	1.336970
C9	H34	1.086448
C11	C13	1.499060
C11	C12	1.499804
C12	H36	1.093429
C12	H37	1.090124
C12	H35	1.093619
C13	H40	1.093703
C13	H39	1.092766
C13	H38	1.088498
C14	H42	1.090279
C14	H41	1.088907
C14	C15	1.487203
C15	C16	1.433811
C15	C17	1.354098
C16	H43	1.077926
C16	C18	1.353483
C17	H44	1.079368
C18	C19	1.486960
C19	H45	1.092772
C19	H46	1.090698
C19	C20	1.511550
C20	C21	1.392462
C20	C22	1.392030
C21	C23	1.388245
C21	H47	1.083849
C22	H48	1.084034
C22	C24	1.388517
C23	C25	1.388703
C23	H49	1.082784
C24	C25	1.388151
C24	H50	1.082760
C25	H51	1.082549

Solvation input


CPCM Dielectric	-0.02481457Eh
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	-1079.75366346	Eh
Nuclear Repulsion	2147.20256589	Eh
Electronic Energy	-3226.95622935	Eh
One Electron Energy	-5733.84642324	Eh
Two Electron Energy	2506.89019390	Eh
Potential Energy	-2154.61354938	Eh
Kinetic Energy	1074.85988593	Eh
Virial Ratio	2.00455294
Dispersion correction	-0.024940413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.52299	-17.35113	0.17186
y	21.92776	-21.72348	0.20429
z	-5.59423	6.21496	0.62073
μ [Debye]			1.71750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75366346	Eh
Final Single Point Energy	-1079.77860387
CPCM Dielectric	-0.02481457	Eh
Nuclear Repulsion	2147.20256589	Eh
Dispersion correction	-0.024940413	Eh

Report data

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