Resmethrin_RR_CONF1134_octanol

Title:	Resmethrin_RR_CONF1134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409471
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_CONF1134_octanol
O	1.632342	-1.289241	-0.085174
O	1.142150	0.131238	1.570403
O	-2.443855	-2.638763	-1.036136
C	1.785037	1.453760	-1.618497
C	3.071914	0.695731	-1.589456
C	2.338111	0.947567	-0.293063
C	1.812546	2.951692	-1.801576
C	0.567668	0.804027	-2.231868
C	4.379246	1.357195	-1.845641
C	1.648336	-0.094040	0.494391
C	5.525990	1.057896	-1.230175
C	6.803255	1.762778	-1.571974
C	5.641539	0.012240	-0.164513
C	0.851102	-2.339445	0.510676
C	-0.571059	-2.251537	0.088196
C	-1.587424	-1.348859	0.546975
C	-1.155858	-3.002437	-0.873535
C	-2.699879	-1.626832	-0.173305
C	-4.067369	-1.040230	-0.207360
C	-4.287319	-0.097597	0.943533
C	-4.071630	1.268960	0.798371
C	-4.679492	-0.587076	2.186642
C	-4.249118	2.131390	1.872703
C	-4.859299	0.271333	3.261397
C	-4.643807	1.634859	3.106994
H	2.998528	-0.323303	-1.960767
H	2.744549	1.725966	0.343957
H	2.666773	3.419268	-1.311325
H	0.908868	3.404235	-1.388299
H	1.853314	3.212394	-2.861686
H	0.598049	-0.283687	-2.200837
H	0.487852	1.092129	-3.282436
H	-0.348757	1.129875	-1.734984
H	4.393933	2.121627	-2.618204
H	7.226078	2.255738	-0.692243
H	7.560817	1.056692	-1.922484
H	6.664370	2.518023	-2.345636
H	6.382431	-0.741110	-0.445292
H	5.992046	0.451740	0.773500
H	4.704643	-0.503988	0.037715
H	0.956416	-2.324764	1.595872
H	1.299563	-3.261439	0.143463
H	-1.496045	-0.597634	1.314167
H	-0.793130	-3.809266	-1.492170
H	-4.810235	-1.842835	-0.181917
H	-4.216577	-0.514260	-1.155790
H	-3.763659	1.663963	-0.162931
H	-4.847576	-1.650438	2.313437
H	-4.080340	3.193044	1.743700
H	-5.169639	-0.124488	4.220104
H	-4.785010	2.306244	3.944277

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	1.438159
O1	C10	1.328404
O2	C10	1.210279
O3	C18	1.354264
O3	C17	1.348197
C4	C7	1.509329
C4	C5	1.493822
C4	C6	1.522793
C4	C8	1.510087
C5	H26	1.087055
C5	C6	1.510802
C5	C9	1.487374
C6	C10	1.476759
C6	H27	1.084846
C7	H30	1.092456
C7	H28	1.090265
C7	H29	1.091891
C8	H31	1.088581
C8	H33	1.092202
C8	H32	1.092276
C9	H34	1.086934
C9	C11	1.335440
C11	C12	1.498363
C11	C13	1.497459
C12	H36	1.093305
C12	H35	1.093488
C12	H37	1.090063
C13	H40	1.088651
C13	H38	1.093295
C13	H39	1.093565
C14	H42	1.089053
C14	H41	1.090393
C14	C15	1.486189
C15	C16	1.434679
C15	C17	1.353058
C16	C18	1.354115
C16	H43	1.077624
C17	H44	1.079469
C18	C19	1.488385
C19	H46	1.094727
C19	H45	1.093925
C19	C20	1.503825
C20	C21	1.391069
C20	C22	1.392375
C21	H47	1.083963
C21	C23	1.389056
C22	H48	1.084006
C22	C24	1.387190
C23	H49	1.082699
C23	C25	1.387731
C24	H50	1.082638
C24	C25	1.389057
C25	H51	1.082469

Solvation input


CPCM Dielectric	-0.02481337Eh
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	-1079.75080894	Eh
Nuclear Repulsion	2125.21997781	Eh
Electronic Energy	-3204.97078676	Eh
One Electron Energy	-5689.64659699	Eh
Two Electron Energy	2484.67581023	Eh
Potential Energy	-2154.60747323	Eh
Kinetic Energy	1074.85666428	Eh
Virial Ratio	2.00455330
Dispersion correction	-0.024655628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75974	-21.42870	0.33104
y	12.64100	-12.94474	-0.30374
z	-8.76470	7.78373	-0.98097
μ [Debye]			2.74249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75080894	Eh
Final Single Point Energy	-1079.77546457
CPCM Dielectric	-0.02481337	Eh
Nuclear Repulsion	2125.21997781	Eh
Dispersion correction	-0.024655628	Eh

Report data

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