Resmethrin_RR_CONF306_octanol

Title:	Resmethrin_RR_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445372
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_CONF306_octanol
O	1.354435	-1.513831	-1.172113
O	2.659526	-1.917314	0.598238
O	-1.387261	-1.147778	2.206683
C	4.682652	0.015028	-0.827422
C	3.856567	0.777748	0.146946
C	3.168380	-0.108243	-0.881281
C	5.297616	0.748946	-1.995492
C	5.535197	-1.128023	-0.333644
C	3.666210	2.248840	0.086649
C	2.408739	-1.269563	-0.392439
C	2.520929	2.866254	0.388837
C	2.388921	4.355727	0.309825
C	1.278885	2.128055	0.794945
C	0.389168	-2.472567	-0.708775
C	-0.523500	-1.853766	0.290789
C	-1.697999	-1.078601	0.018931
C	-0.388490	-1.852664	1.638172
C	-2.182490	-0.676049	1.217700
C	-3.346576	0.158571	1.624577
C	-4.386128	0.229397	0.539010
C	-4.520363	1.361969	-0.255875
C	-5.222808	-0.859650	0.303076
C	-5.476057	1.410509	-1.264252
C	-6.176941	-0.814919	-0.701600
C	-6.306113	0.322538	-1.489522
H	3.847718	0.353372	1.148898
H	2.701487	0.412001	-1.709808
H	4.656972	1.544568	-2.376930
H	5.492690	0.060806	-2.820295
H	6.251369	1.198271	-1.710335
H	5.150472	-1.590889	0.572064
H	6.540575	-0.763693	-0.111650
H	5.630603	-1.905547	-1.094445
H	4.523414	2.849023	-0.206449
H	3.303245	4.833108	-0.043028
H	1.577188	4.641361	-0.364900
H	2.141085	4.781024	1.285927
H	0.587345	2.036898	-0.048016
H	1.475591	1.122666	1.165191
H	0.742690	2.668801	1.577646
H	0.883000	-3.359438	-0.311540
H	-0.160347	-2.767051	-1.601566
H	-2.121413	-0.864504	-0.950104
H	0.329072	-2.302086	2.306652
H	-3.008663	1.166893	1.884045
H	-3.787594	-0.258666	2.534431
H	-3.874635	2.215629	-0.085794
H	-5.127344	-1.749445	0.914945
H	-5.570351	2.300505	-1.873460
H	-6.823764	-1.667000	-0.868122
H	-7.052995	0.359586	-2.272369

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	1.333835
O1	C14	1.437219
O2	C10	1.209924
O3	C18	1.353885
O3	C17	1.348189
C4	C7	1.510365
C4	C6	1.520236
C4	C8	1.509044
C4	C5	1.487801
C5	C9	1.484582
C5	H26	1.088155
C5	C6	1.521786
C6	C10	1.471287
C6	H27	1.084020
C7	H28	1.090383
C7	H30	1.092178
C7	H29	1.091737
C8	H31	1.087458
C8	H32	1.092155
C8	H33	1.092000
C9	H34	1.086704
C9	C11	1.335734
C11	C12	1.497397
C11	C13	1.500845
C12	H37	1.093195
C12	H36	1.093504
C12	H35	1.090131
C13	H39	1.089304
C13	H38	1.094130
C13	H40	1.092031
C14	H41	1.090049
C14	C15	1.488290
C14	H42	1.088928
C15	C17	1.354131
C15	C16	1.433260
C16	C18	1.354189
C16	H43	1.078956
C17	H44	1.078768
C18	C19	1.489038
C19	H45	1.094633
C19	C20	1.504706
C19	H46	1.093809
C20	C21	1.390173
C20	C22	1.393457
C21	C23	1.390155
C21	H47	1.083802
C22	H48	1.084081
C22	C24	1.386270
C23	H49	1.082644
C23	C25	1.386874
C24	H50	1.082660
C24	C25	1.389718
C25	H51	1.082615

Solvation input


CPCM Dielectric	-0.02263724Eh
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	-1079.75202350	Eh
Nuclear Repulsion	2114.85819315	Eh
Electronic Energy	-3194.61021665	Eh
One Electron Energy	-5668.81321491	Eh
Two Electron Energy	2474.20299826	Eh
Potential Energy	-2154.61089077	Eh
Kinetic Energy	1074.85886726	Eh
Virial Ratio	2.00455237
Dispersion correction	-0.024295482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.21352	-17.79512	-0.58160
y	14.56550	-13.78933	0.77618
z	-4.94718	4.18260	-0.76458
μ [Debye]			3.13919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7520235	Eh
Final Single Point Energy	-1079.77631899
CPCM Dielectric	-0.02263724	Eh
Nuclear Repulsion	2114.85819315	Eh
Dispersion correction	-0.024295482	Eh

Report data

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