Resmethrin_RR_CONF710_octanol

Title:	Resmethrin_RR_CONF710_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405168
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_CONF710_octanol
O	1.413661	-1.321953	0.178825
O	2.112112	0.514946	1.249409
O	-2.162046	0.754781	-0.521947
C	4.747978	-0.133729	-0.384923
C	4.016392	1.014254	-1.013165
C	3.268032	-0.266943	-0.700529
C	5.671314	-0.983639	-1.224236
C	5.219559	0.014830	1.040530
C	4.205891	1.405511	-2.424113
C	2.233040	-0.280998	0.349443
C	4.419509	2.641106	-2.889352
C	4.589994	2.884486	-4.359342
C	4.520112	3.872941	-2.043142
C	0.297757	-1.468030	1.052366
C	-0.862583	-0.651847	0.596628
C	-2.191470	-0.715640	1.128027
C	-0.908233	0.257565	-0.402960
C	-2.936587	0.157730	0.408409
C	-4.367006	0.569185	0.461509
C	-5.229047	-0.468219	1.129015
C	-5.757546	-0.257134	2.397266
C	-5.505368	-1.669981	0.478936
C	-6.547835	-1.225106	3.006732
C	-6.292885	-2.637341	1.083449
C	-6.817102	-2.417466	2.351999
H	3.805507	1.824370	-0.323230
H	3.047835	-0.907872	-1.547399
H	6.646301	-0.503627	-1.331653
H	5.283633	-1.173789	-2.224403
H	5.832155	-1.952791	-0.747376
H	4.619859	0.712038	1.621587
H	6.246370	0.386358	1.047731
H	5.216268	-0.946585	1.558779
H	4.163418	0.598547	-3.150327
H	4.503744	1.968110	-4.943500
H	3.841547	3.590430	-4.729728
H	5.565162	3.329937	-4.574660
H	3.794549	4.622143	-2.367772
H	4.361664	3.695196	-0.981941
H	5.505468	4.331871	-2.156015
H	0.570008	-1.231813	2.083760
H	0.045564	-2.528837	1.021947
H	-2.536530	-1.341865	1.936027
H	-0.177430	0.636291	-1.100694
H	-4.722643	0.746232	-0.557758
H	-4.461087	1.524768	0.986541
H	-5.553524	0.672863	2.915143
H	-5.100359	-1.848784	-0.510741
H	-6.953667	-1.043389	3.993939
H	-6.500941	-3.564083	0.563682
H	-7.433641	-3.171584	2.824277

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	1.424659
O1	C10	1.335694
O2	C10	1.207514
O3	C17	1.354042
O3	C18	1.349795
C4	C6	1.519076
C4	C8	1.508766
C4	C7	1.509749
C4	C5	1.499257
C5	H26	1.084791
C5	C9	1.476403
C5	C6	1.516328
C6	C10	1.474397
C6	H27	1.084650
C7	H28	1.092039
C7	H30	1.092026
C7	H29	1.089398
C8	H31	1.087826
C8	H33	1.092205
C8	H32	1.091982
C9	C11	1.337451
C9	H34	1.086454
C11	C12	1.499723
C11	C13	1.497868
C12	H35	1.090149
C12	H37	1.093499
C12	H36	1.093488
C13	H38	1.092305
C13	H39	1.087588
C13	H40	1.092833
C14	H42	1.090797
C14	H41	1.092562
C14	C15	1.490047
C15	C16	1.432618
C15	C17	1.352143
C16	C18	1.354926
C16	H43	1.078929
C17	H44	1.079045
C18	C19	1.489367
C19	H45	1.093951
C19	C20	1.504954
C19	H46	1.094371
C20	C21	1.390082
C20	C22	1.393983
C21	H47	1.083843
C21	C23	1.390315
C22	C24	1.386147
C22	H48	1.084188
C23	H49	1.082727
C23	C25	1.386688
C24	C25	1.390096
C24	H50	1.082726
C25	H51	1.082525

Solvation input


CPCM Dielectric	-0.02608378Eh
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	-1079.75364984	Eh
Nuclear Repulsion	2022.33620814	Eh
Electronic Energy	-3102.08985798	Eh
One Electron Energy	-5483.67798487	Eh
Two Electron Energy	2381.58812689	Eh
Potential Energy	-2154.59935656	Eh
Kinetic Energy	1074.84570672	Eh
Virial Ratio	2.00456618
Dispersion correction	-0.021722821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.73351	-27.59934	0.13418
y	7.66064	-8.28070	-0.62006
z	-10.32477	9.81469	-0.51008
μ [Debye]			2.06912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75364984	Eh
Final Single Point Energy	-1079.77537266
CPCM Dielectric	-0.02608378	Eh
Nuclear Repulsion	2022.33620814	Eh
Dispersion correction	-0.021722821	Eh

Report data

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