Resmethrin_RR_CONF21_octanol

Title:	Resmethrin_RR_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462929
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF21_octanol
O	1.903580	-2.200206	-0.817058
O	2.119421	-1.630092	1.334184
O	-2.395137	-2.106417	-0.882134
C	4.040484	0.606896	0.202434
C	2.666836	1.142556	0.406184
C	2.856691	-0.139757	-0.388511
C	4.936856	1.271890	-0.814754
C	4.794192	0.038997	1.379153
C	2.136085	2.349226	-0.276735
C	2.282656	-1.378566	0.161915
C	0.897807	2.423638	-0.772870
C	0.386981	3.661882	-1.440864
C	-0.058277	1.264527	-0.716699
C	1.034702	-3.297745	-0.488041
C	-0.363781	-2.810986	-0.335668
C	-1.017911	-2.309173	0.837602
C	-1.254572	-2.653559	-1.343750
C	-2.245916	-1.893280	0.447120
C	-3.370300	-1.232969	1.162235
C	-3.456251	0.240796	0.838716
C	-4.037358	0.677786	-0.349642
C	-2.919144	1.185629	1.708024
C	-4.074824	2.029381	-0.662982
C	-2.958861	2.538828	1.399330
C	-3.535161	2.964949	0.210600
H	2.267433	0.968030	1.403563
H	2.754593	-0.045347	-1.463569
H	5.472181	2.111717	-0.366373
H	4.382989	1.652157	-1.673600
H	5.683387	0.568744	-1.189306
H	5.403505	0.820423	1.838364
H	5.470424	-0.758039	1.062690
H	4.142479	-0.361839	2.152435
H	2.790603	3.213755	-0.348540
H	0.050121	3.447176	-2.458774
H	-0.481303	4.060853	-0.909143
H	1.141883	4.446764	-1.492568
H	0.029078	0.695981	0.209229
H	-1.091875	1.601227	-0.806413
H	0.118676	0.568512	-1.542376
H	1.385646	-3.823132	0.400242
H	1.116818	-3.977203	-1.334853
H	-0.621601	-2.266014	1.839558
H	-1.215691	-2.888526	-2.396786
H	-3.214739	-1.369436	2.232963
H	-4.313197	-1.728043	0.913279
H	-4.470388	-0.041335	-1.035108
H	-2.463230	0.859713	2.635806
H	-4.530773	2.353191	-1.590224
H	-2.537774	3.260296	2.088190
H	-3.567201	4.019386	-0.032840

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	1.333109
O1	C14	1.437982
O2	C10	1.210011
O3	C17	1.346604
O3	C18	1.354478
C4	C5	1.488407
C4	C7	1.510090
C4	C8	1.508394
C4	C6	1.519234
C5	C9	1.484630
C5	H26	1.088461
C5	C6	1.520497
C6	C10	1.472118
C6	H27	1.084014
C7	H30	1.091793
C7	H29	1.090407
C7	H28	1.092212
C8	H33	1.087826
C8	H32	1.092110
C8	H31	1.092137
C9	H34	1.086720
C9	C11	1.336046
C11	C12	1.496799
C11	C13	1.503592
C12	H35	1.093487
C12	H37	1.090225
C12	H36	1.093537
C13	H38	1.090054
C13	H39	1.090752
C13	H40	1.094300
C14	H42	1.088805
C14	H41	1.090064
C14	C15	1.488592
C15	C16	1.433968
C15	C17	1.354445
C16	H43	1.078351
C16	C18	1.354046
C17	H44	1.079632
C18	C19	1.487158
C19	H45	1.090542
C19	C20	1.511303
C19	H46	1.093678
C20	C21	1.393140
C20	C22	1.391722
C21	C23	1.387946
C21	H47	1.083750
C22	H48	1.083909
C22	C24	1.388531
C23	H49	1.082830
C23	C25	1.389125
C24	C25	1.388085
C24	H50	1.082755
C25	H51	1.082648

Solvation input


CPCM Dielectric	-0.02298351Eh
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	-1079.75071663	Eh
Nuclear Repulsion	2225.78527108	Eh
Electronic Energy	-3305.53598771	Eh
One Electron Energy	-5891.10144089	Eh
Two Electron Energy	2585.56545318	Eh
Potential Energy	-2154.61019079	Eh
Kinetic Energy	1074.85947416	Eh
Virial Ratio	2.00455059
Dispersion correction	-0.028682060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.82766	-13.06888	-0.24122
y	16.02461	-15.78082	0.24379
z	-2.20540	1.43462	-0.77078
μ [Debye]			2.14434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75071663	Eh
Final Single Point Energy	-1079.77939869
CPCM Dielectric	-0.02298351	Eh
Nuclear Repulsion	2225.78527108	Eh
Dispersion correction	-0.028682060	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License