Resmethrin_RS_CONF77_octanol

Title:	Resmethrin_RS_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463414
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_RS_CONF77_octanol
O	2.197015	2.028961	0.574866
O	1.715165	-0.004113	1.360794
O	-1.579405	2.378136	-1.460057
C	4.498917	-0.846815	0.245746
C	3.550320	-0.989012	-0.891721
C	3.595700	0.322004	-0.096438
C	4.312516	-1.637252	1.516436
C	5.954768	-0.633751	-0.101355
C	2.368814	-1.885596	-0.845736
C	2.422091	0.718886	0.699244
C	1.258563	-1.710783	-1.566532
C	0.103815	-2.657560	-1.462267
C	1.049919	-0.544573	-2.482487
C	0.986407	2.563869	1.133575
C	-0.184468	2.268193	0.261438
C	-1.158569	1.223008	0.380668
C	-0.497955	2.930295	-0.877260
C	-1.982964	1.338833	-0.688277
C	-3.150596	0.558016	-1.183552
C	-3.838626	-0.217236	-0.091813
C	-4.574465	0.450006	0.886112
C	-3.768184	-1.604998	-0.044062
C	-5.230418	-0.255092	1.883439
C	-4.422835	-2.315323	0.955567
C	-5.156934	-1.642781	1.920777
H	3.992095	-0.874646	-1.878567
H	4.078650	1.150007	-0.602109
H	4.755840	-1.108334	2.362408
H	3.275291	-1.842206	1.764062
H	4.825681	-2.597301	1.427385
H	6.479787	-0.117014	0.704590
H	6.454823	-1.590957	-0.263561
H	6.075965	-0.041136	-1.009332
H	2.424318	-2.744448	-0.183503
H	-0.126119	-3.112159	-2.429641
H	-0.801106	-2.129842	-1.145585
H	0.289453	-3.459506	-0.747670
H	0.375569	0.187118	-2.027029
H	0.576660	-0.859166	-3.415388
H	1.972538	-0.024198	-2.735191
H	1.165894	3.636682	1.185483
H	0.832462	2.202289	2.150749
H	-1.230157	0.489427	1.168081
H	-0.059726	3.785588	-1.369010
H	-2.825792	-0.127791	-1.972934
H	-3.863157	1.242574	-1.653648
H	-4.639555	1.531889	0.862247
H	-3.202250	-2.138773	-0.798752
H	-5.804907	0.277756	2.630690
H	-4.360486	-3.396072	0.975288
H	-5.672845	-2.194575	2.696280

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	1.335075
O1	C14	1.436612
O2	C10	1.208354
O3	C17	1.346873
O3	C18	1.355970
C4	C8	1.511747
C4	C7	1.508041
C4	C5	1.487914
C4	C6	1.516255
C5	H26	1.087249
C5	C9	1.483891
C5	C6	1.534046
C6	C10	1.472407
C6	H27	1.083759
C7	H29	1.085892
C7	H28	1.091769
C7	H30	1.092228
C8	H33	1.091010
C8	H31	1.091883
C8	H32	1.092066
C9	H34	1.085937
C9	C11	1.335202
C11	C13	1.497515
C11	C12	1.496897
C12	H35	1.093317
C12	H37	1.090059
C12	H36	1.094375
C13	H38	1.094332
C13	H40	1.088979
C13	H39	1.092359
C14	H41	1.088962
C14	H42	1.090450
C14	C15	1.489629
C15	C16	1.433702
C15	C17	1.353989
C16	H43	1.078557
C16	C18	1.354875
C17	H44	1.079532
C18	C19	1.489408
C19	H45	1.094967
C19	H46	1.094236
C19	C20	1.505422
C20	C22	1.390369
C20	C21	1.393918
C21	H47	1.084102
C21	C23	1.386398
C22	C24	1.390103
C22	H48	1.083861
C23	C25	1.390135
C23	H49	1.082751
C24	C25	1.386667
C24	H50	1.082726
C25	H51	1.082611

Solvation input


CPCM Dielectric	-0.02542587Eh
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	-1079.74910139	Eh
Nuclear Repulsion	2193.94067373	Eh
Electronic Energy	-3273.68977512	Eh
One Electron Energy	-5827.55669732	Eh
Two Electron Energy	2553.86692219	Eh
Potential Energy	-2154.60236336	Eh
Kinetic Energy	1074.85326197	Eh
Virial Ratio	2.00455489
Dispersion correction	-0.027153715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.66222	-13.43099	0.23123
y	-13.04977	13.47923	0.42946
z	-3.87865	3.23806	-0.64059
μ [Debye]			2.04650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74910139	Eh
Final Single Point Energy	-1079.77625511
CPCM Dielectric	-0.02542587	Eh
Nuclear Repulsion	2193.94067373	Eh
Dispersion correction	-0.027153715	Eh

Report data

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