Resmethrin_RR_CONF263_octanol

Title:	Resmethrin_RR_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462944
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_CONF263_octanol
O	1.532874	-1.707794	-1.188827
O	2.365918	-1.761669	0.883189
O	-1.930340	-1.346035	1.656075
C	4.762856	-0.186359	-0.399537
C	3.817054	0.771763	0.235662
C	3.283458	-0.262982	-0.743892
C	5.650598	0.299301	-1.520833
C	5.415040	-1.249547	0.449375
C	3.774074	2.215376	-0.112074
C	2.381752	-1.311474	-0.238336
C	2.676426	2.975698	-0.072577
C	2.722822	4.433491	-0.413973
C	1.324986	2.453494	0.306621
C	0.471671	-2.592222	-0.811078
C	-0.540153	-1.881010	0.014004
C	-1.156506	-0.623899	-0.286600
C	-1.045822	-2.262928	1.208169
C	-1.986292	-0.345968	0.746289
C	-2.922757	0.779375	1.008774
C	-4.302098	0.520090	0.449448
C	-5.160703	-0.393264	1.057831
C	-4.726513	1.172487	-0.703694
C	-6.414817	-0.648183	0.521768
C	-5.982720	0.921669	-1.240420
C	-6.830082	0.008069	-0.630391
H	3.574943	0.539935	1.270382
H	3.027569	0.108844	-1.729470
H	6.550412	0.773838	-1.123454
H	5.153305	1.020810	-2.169368
H	5.969744	-0.537424	-2.145355
H	5.623581	-2.147586	-0.135940
H	4.816046	-1.541199	1.309000
H	6.369513	-0.878234	0.828539
H	4.714955	2.680947	-0.392873
H	2.379693	5.044954	0.424921
H	3.726757	4.762987	-0.681714
H	2.058219	4.660594	-1.251897
H	0.932366	2.994003	1.172296
H	0.608070	2.612926	-0.503650
H	1.322996	1.392703	0.551469
H	0.855106	-3.475478	-0.296452
H	0.045809	-2.919082	-1.759750
H	-0.998898	-0.008137	-1.158616
H	-0.869964	-3.121192	1.838001
H	-2.508368	1.681204	0.555941
H	-2.979717	0.965761	2.084293
H	-4.849585	-0.908314	1.959428
H	-4.069095	1.886438	-1.186389
H	-7.071297	-1.360021	1.006192
H	-6.298143	1.441527	-2.136336
H	-7.809509	-0.189629	-1.046935

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	1.334577
O1	C14	1.432152
O2	C10	1.208613
O3	C18	1.353135
O3	C17	1.350439
C4	C7	1.510383
C4	C6	1.520878
C4	C8	1.508762
C4	C5	1.488629
C5	H26	1.087661
C5	C9	1.485526
C5	C6	1.521495
C6	C10	1.472412
C6	H27	1.084019
C7	H30	1.091783
C7	H29	1.090171
C7	H28	1.092136
C8	H33	1.092089
C8	H31	1.092043
C8	H32	1.087571
C9	C11	1.335845
C9	H34	1.086675
C11	C13	1.497624
C11	C12	1.497953
C12	H37	1.093339
C12	H36	1.090018
C12	H35	1.093329
C13	H38	1.093478
C13	H40	1.088684
C13	H39	1.093584
C14	H42	1.090034
C14	H41	1.091789
C14	C15	1.486732
C15	C16	1.431985
C15	C17	1.351885
C16	C18	1.353754
C16	H43	1.079081
C17	H44	1.078996
C18	C19	1.487367
C19	H45	1.090904
C19	H46	1.093035
C19	C20	1.510846
C20	C22	1.391218
C20	C21	1.393394
C21	H47	1.083950
C21	C23	1.387497
C22	H48	1.083937
C22	C24	1.388899
C23	H49	1.082749
C23	C25	1.389454
C24	C25	1.387380
C24	H50	1.082779
C25	H51	1.082530

Solvation input


CPCM Dielectric	-0.02544437Eh
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	-1079.75193793	Eh
Nuclear Repulsion	2108.71891767	Eh
Electronic Energy	-3188.47085560	Eh
One Electron Energy	-5656.64790746	Eh
Two Electron Energy	2468.17705186	Eh
Potential Energy	-2154.61855772	Eh
Kinetic Energy	1074.86661979	Eh
Virial Ratio	2.00454505
Dispersion correction	-0.024144690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.45274	-19.56907	-0.11633
y	14.73226	-14.00090	0.73136
z	-4.60333	3.62598	-0.97735
μ [Debye]			3.11683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75193793	Eh
Final Single Point Energy	-1079.77608262
CPCM Dielectric	-0.02544437	Eh
Nuclear Repulsion	2108.71891767	Eh
Dispersion correction	-0.024144690	Eh

Report data

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