Resmethrin_RR_CONF550_octanol

Title:	Resmethrin_RR_CONF550_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409349
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_CONF550_octanol
O	1.221728	-1.541383	-1.093031
O	2.280821	-1.294430	0.862011
O	-2.158784	-0.073787	0.881627
C	4.503602	-0.153032	-1.099118
C	3.846718	0.946589	-0.319701
C	2.986850	-0.049696	-1.060055
C	5.149372	0.180925	-2.421508
C	5.214882	-1.250764	-0.348545
C	3.865561	2.358020	-0.771983
C	2.158901	-1.008728	-0.304690
C	4.569375	3.344050	-0.208499
C	4.496304	4.745696	-0.733449
C	5.480495	3.156607	0.965633
C	0.275831	-2.435714	-0.514018
C	-0.832174	-1.693566	0.148903
C	-1.951663	-2.273632	0.827900
C	-1.017153	-0.355656	0.210577
C	-2.722252	-1.243007	1.250135
C	-4.022269	-1.175311	1.967624
C	-5.103156	-0.581160	1.096806
C	-5.846513	-1.392794	0.244478
C	-5.339860	0.790285	1.092750
C	-6.807875	-0.847076	-0.594632
C	-6.297764	1.339844	0.251108
C	-7.034380	0.523116	-0.595726
H	3.869466	0.799373	0.755899
H	2.535434	0.296527	-1.984013
H	4.589104	0.923072	-2.989685
H	5.239041	-0.711963	-3.043596
H	6.155213	0.576974	-2.265525
H	5.176647	-2.192537	-0.900336
H	4.806362	-1.426682	0.644396
H	6.267391	-0.987606	-0.223891
H	3.248608	2.599433	-1.633160
H	3.820095	4.833405	-1.584026
H	4.153085	5.437647	0.040564
H	5.481526	5.100510	-1.047856
H	5.167421	3.780047	1.807380
H	5.535151	2.126950	1.314810
H	6.496551	3.471314	0.712735
H	0.758237	-3.129357	0.178158
H	-0.106430	-3.027198	-1.347161
H	-2.152964	-3.323093	0.975955
H	-0.454801	0.491090	-0.150786
H	-3.914924	-0.588081	2.884088
H	-4.291729	-2.187888	2.270610
H	-5.671292	-2.462586	0.236469
H	-4.773643	1.435407	1.754406
H	-7.380161	-1.492618	-1.248990
H	-6.469496	2.408873	0.258544
H	-7.781996	0.951226	-1.251270

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	1.335476
O1	C14	1.424712
O2	C10	1.207345
O3	C17	1.353913
O3	C18	1.349211
C4	C7	1.509060
C4	C6	1.520770
C4	C8	1.508076
C4	C5	1.499384
C5	C9	1.482245
C5	H26	1.085866
C5	C6	1.509994
C6	C10	1.475065
C6	H27	1.085055
C7	H28	1.089728
C7	H30	1.092200
C7	H29	1.091917
C8	H31	1.092187
C8	H32	1.088011
C8	H33	1.092047
C9	C11	1.336085
C9	H34	1.086525
C11	C13	1.497952
C11	C12	1.498507
C12	H37	1.093347
C12	H35	1.090153
C12	H36	1.093477
C13	H40	1.093329
C13	H39	1.088625
C13	H38	1.093266
C14	H41	1.092229
C14	C15	1.489269
C14	H42	1.090919
C15	C16	1.432051
C15	C17	1.352044
C16	C18	1.354355
C16	H43	1.078801
C17	H44	1.078796
C18	C19	1.486411
C19	H45	1.093741
C19	C20	1.509853
C19	H46	1.090744
C20	C22	1.391728
C20	C21	1.392046
C21	H47	1.084076
C21	C23	1.387851
C22	H48	1.083777
C22	C24	1.388509
C23	C25	1.388788
C23	H49	1.082784
C24	H50	1.082760
C24	C25	1.388083
C25	H51	1.082564

Solvation input


CPCM Dielectric	-0.02721936Eh
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	-1079.75367153	Eh
Nuclear Repulsion	2032.85697037	Eh
Electronic Energy	-3112.61064190	Eh
One Electron Energy	-5504.97733222	Eh
Two Electron Energy	2392.36669032	Eh
Potential Energy	-2154.61432878	Eh
Kinetic Energy	1074.86065725	Eh
Virial Ratio	2.00455223
Dispersion correction	-0.021993731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.53010	-28.38043	0.14967
y	12.63928	-12.71726	-0.07797
z	-4.99825	4.23087	-0.76738
μ [Debye]			1.99713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75367153	Eh
Final Single Point Energy	-1079.77566526
CPCM Dielectric	-0.02721936	Eh
Nuclear Repulsion	2032.85697037	Eh
Dispersion correction	-0.021993731	Eh

Report data

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