Resmethrin_RS_CONF1_octanol

Title:	Resmethrin_RS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404871
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_RS_CONF1_octanol
O	2.073814	1.870917	-1.020551
O	2.660266	1.221396	1.035259
O	-1.675612	1.789861	1.235228
C	4.186033	-1.122731	-0.291592
C	2.759658	-1.542908	-0.386158
C	3.185889	-0.145456	-0.867288
C	4.841000	-0.902834	1.050503
C	5.138565	-1.708006	-1.309756
C	1.889865	-1.720139	0.800684
C	2.645636	1.026019	-0.156915
C	0.556519	-1.661679	0.746073
C	-0.293341	-1.884272	1.957170
C	-0.170547	-1.357366	-0.533706
C	1.334734	2.978254	-0.481833
C	-0.017494	2.553704	-0.024695
C	-1.206316	2.454824	-0.819649
C	-0.371573	2.129806	1.212391
C	-2.181972	1.990274	-0.004119
C	-3.609103	1.634895	-0.225936
C	-3.805824	0.139496	-0.304668
C	-3.941374	-0.622960	0.852474
C	-3.800776	-0.506892	-1.537323
C	-4.062474	-2.004151	0.778929
C	-3.926846	-1.887093	-1.614255
C	-4.052829	-2.640787	-0.455117
H	2.517824	-2.196669	-1.221075
H	3.214931	-0.025951	-1.944319
H	5.662859	-0.189467	0.963446
H	4.169277	-0.535601	1.820244
H	5.264884	-1.844961	1.404577
H	5.986063	-1.041491	-1.482311
H	5.534558	-2.663589	-0.959502
H	4.653381	-1.884402	-2.271020
H	2.368432	-1.931539	1.751887
H	-0.983219	-2.718874	1.804403
H	-0.913358	-1.007364	2.163423
H	0.300554	-2.095416	2.846668
H	0.037068	-2.103218	-1.305408
H	0.123357	-0.390888	-0.948822
H	-1.250189	-1.336961	-0.388975
H	1.254445	3.683412	-1.307666
H	1.895194	3.464068	0.317319
H	-1.312991	2.703569	-1.864399
H	0.171112	2.035959	2.139599
H	-3.933069	2.104617	-1.155434
H	-4.226063	2.054513	0.573469
H	-3.954090	-0.135465	1.820447
H	-3.697260	0.074969	-2.446040
H	-4.164355	-2.583476	1.688010
H	-3.924295	-2.374621	-2.581028
H	-4.146831	-3.717693	-0.512967

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	1.336675
O1	C14	1.436193
O2	C10	1.208166
O3	C18	1.353716
O3	C17	1.347814
C4	C7	1.509488
C4	C8	1.512125
C4	C5	1.489979
C4	C6	1.512210
C5	H26	1.087646
C5	C9	1.482074
C5	C6	1.538191
C6	C10	1.472704
C6	H27	1.084030
C7	H28	1.091753
C7	H29	1.085621
C7	H30	1.092085
C8	H31	1.091911
C8	H32	1.092075
C8	H33	1.091122
C9	H34	1.085589
C9	C11	1.335744
C11	C13	1.503019
C11	C12	1.496184
C12	H35	1.093540
C12	H36	1.093585
C12	H37	1.090183
C13	H38	1.093125
C13	H40	1.089491
C13	H39	1.092145
C14	H41	1.088896
C14	H42	1.090309
C14	C15	1.489207
C15	C17	1.354785
C15	C16	1.433536
C16	H43	1.079239
C16	C18	1.353810
C17	H44	1.078438
C18	C19	1.487347
C19	C20	1.510336
C19	H45	1.090669
C19	H46	1.093511
C20	C22	1.391863
C20	C21	1.392369
C21	C23	1.388439
C21	H47	1.083875
C22	H48	1.083995
C22	C24	1.388080
C23	H49	1.082786
C23	C25	1.388621
C24	H50	1.082747
C24	C25	1.388354
C25	H51	1.082548

Solvation input


CPCM Dielectric	-0.02411747Eh
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	-1079.74940969	Eh
Nuclear Repulsion	2247.31444605	Eh
Electronic Energy	-3327.06385574	Eh
One Electron Energy	-5934.45243733	Eh
Two Electron Energy	2607.38858159	Eh
Potential Energy	-2154.60809206	Eh
Kinetic Energy	1074.85868237	Eh
Virial Ratio	2.00455011
Dispersion correction	-0.030113904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97874	-10.48112	-0.50238
y	-14.08856	13.98909	-0.09947
z	-0.97304	-0.19524	-1.16828
μ [Debye]			3.24232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74940969	Eh
Final Single Point Energy	-1079.77952359
CPCM Dielectric	-0.02411747	Eh
Nuclear Repulsion	2247.31444605	Eh
Dispersion correction	-0.030113904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License