Resmethrin_RR_CONF330_octanol

Title:	Resmethrin_RR_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405257
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_CONF330_octanol
O	1.499041	-1.623272	-0.929148
O	2.167336	-1.906327	1.184198
O	-2.162631	-2.613210	1.257574
C	1.720365	1.375766	0.019733
C	2.646132	1.016808	-1.109415
C	2.620452	0.158052	0.135371
C	2.053174	2.541432	0.918541
C	0.234265	1.199310	-0.185293
C	3.870982	1.788479	-1.404595
C	2.081564	-1.216926	0.194017
C	4.264884	2.232555	-2.602476
C	5.560426	2.971692	-2.757160
C	3.501371	2.038596	-3.877686
C	0.779557	-2.869023	-0.901967
C	-0.547919	-2.687097	-0.259590
C	-1.694407	-2.040750	-0.826486
C	-0.898241	-3.007934	1.007606
C	-2.641921	-2.018965	0.139077
C	-3.991624	-1.403573	0.219545
C	-3.943177	-0.116704	1.010116
C	-4.254402	-0.096450	2.365514
C	-3.525464	1.063258	0.399000
C	-4.152354	1.080448	3.096803
C	-3.424851	2.240333	1.126047
C	-3.736965	2.251874	2.479778
H	2.145547	0.589966	-1.970937
H	3.451663	0.287235	0.821101
H	3.116075	2.615541	1.145184
H	1.522385	2.454794	1.868820
H	1.746439	3.481498	0.454496
H	-0.211337	2.148358	-0.490916
H	-0.256311	0.890688	0.740566
H	-0.009059	0.469012	-0.954260
H	4.518155	1.993611	-0.556380
H	6.216103	2.469072	-3.473803
H	5.396049	3.980004	-3.146782
H	6.101224	3.060026	-1.814762
H	2.490701	1.662364	-3.731696
H	3.423990	2.980912	-4.425086
H	4.021855	1.341556	-4.540301
H	1.366035	-3.643990	-0.407671
H	0.673907	-3.145361	-1.949938
H	-1.789340	-1.637263	-1.822896
H	-0.375602	-3.505996	1.809344
H	-4.702664	-2.099573	0.671577
H	-4.337618	-1.209119	-0.796646
H	-4.581252	-1.006285	2.855419
H	-3.273165	1.060273	-0.655558
H	-4.397421	1.080884	4.151396
H	-3.101835	3.149707	0.634932
H	-3.658145	3.169208	3.049098

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	1.438851
O1	C10	1.328890
O2	C10	1.209582
O3	C17	1.347951
O3	C18	1.354209
C4	C6	1.518669
C4	C5	1.503619
C4	C7	1.509104
C4	C8	1.510518
C5	C9	1.477452
C5	H26	1.083974
C5	C6	1.512486
C6	H27	1.085277
C6	C10	1.477973
C7	H28	1.089320
C7	H30	1.092313
C7	H29	1.091913
C8	H32	1.092304
C8	H31	1.092089
C8	H33	1.088050
C9	H34	1.086453
C9	C11	1.336892
C11	C13	1.498911
C11	C12	1.499560
C12	H37	1.090128
C12	H36	1.093398
C12	H35	1.093671
C13	H39	1.092517
C13	H38	1.088264
C13	H40	1.093539
C14	H42	1.088930
C14	H41	1.090348
C14	C15	1.485913
C15	C16	1.433028
C15	C17	1.353310
C16	H43	1.079188
C16	C18	1.352985
C17	H44	1.078889
C18	C19	1.485557
C19	H45	1.092853
C19	H46	1.090948
C19	C20	1.511086
C20	C21	1.390818
C20	C22	1.392931
C21	C23	1.389347
C21	H47	1.083807
C22	H48	1.084323
C22	C24	1.387165
C23	C25	1.387626
C23	H49	1.082693
C24	C25	1.389293
C24	H50	1.082818
C25	H51	1.082515

Solvation input


CPCM Dielectric	-0.02686052Eh
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	-1079.75250302	Eh
Nuclear Repulsion	2154.03596204	Eh
Electronic Energy	-3233.78846506	Eh
One Electron Energy	-5747.18845468	Eh
Two Electron Energy	2513.39998962	Eh
Potential Energy	-2154.61704607	Eh
Kinetic Energy	1074.86454305	Eh
Virial Ratio	2.00454751
Dispersion correction	-0.025466967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.71201	-15.22894	-0.51693
y	20.95722	-20.20409	0.75314
z	-11.86781	10.48034	-1.38746
μ [Debye]			4.22236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75250302	Eh
Final Single Point Energy	-1079.77796999
CPCM Dielectric	-0.02686052	Eh
Nuclear Repulsion	2154.03596204	Eh
Dispersion correction	-0.025466967	Eh

Report data

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