Resmethrin_RS_CONF138_octanol

Title:	Resmethrin_RS_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463363
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_CONF138_octanol
O	2.268185	1.557863	0.259303
O	2.175384	2.015361	-1.923711
O	-1.883510	1.930578	1.335607
C	3.494355	-1.107204	-0.287089
C	2.091949	-1.339355	-0.758280
C	2.877041	-0.135431	-1.271719
C	3.787098	-0.750574	1.150565
C	4.562255	-1.994296	-0.887534
C	0.885121	-1.175055	0.095496
C	2.415746	1.245633	-1.020136
C	0.511914	-2.022084	1.058233
C	-0.756765	-1.813872	1.826259
C	1.301722	-3.231271	1.451509
C	1.591726	2.780017	0.607307
C	0.123348	2.548658	0.618825
C	-0.773131	2.481202	-0.498132
C	-0.614222	2.201711	1.699541
C	-1.972625	2.092398	-0.006134
C	-3.250837	1.701681	-0.654494
C	-3.408013	0.197695	-0.635224
C	-2.608554	-0.595135	-1.456091
C	-4.295278	-0.422721	0.237040
C	-2.694516	-1.978130	-1.407099
C	-4.385489	-1.808881	0.287432
C	-3.584244	-2.590210	-0.532393
H	1.993451	-2.113962	-1.515967
H	3.225872	-0.235848	-2.293278
H	4.617476	-0.045323	1.220239
H	2.939697	-0.330327	1.683711
H	4.089303	-1.653824	1.684954
H	4.343435	-2.256897	-1.923771
H	5.537464	-1.503100	-0.868631
H	4.649954	-2.924577	-0.321829
H	0.225327	-0.341555	-0.127903
H	-1.424926	-2.672595	1.722210
H	-1.297307	-0.925011	1.501379
H	-0.552250	-1.711736	2.895784
H	0.697596	-4.136045	1.341178
H	1.588437	-3.182982	2.505381
H	2.207751	-3.363753	0.862491
H	1.880840	3.588561	-0.063909
H	1.952507	3.024799	1.605032
H	-0.548183	2.680096	-1.533839
H	-0.377665	2.112533	2.748853
H	-3.235559	2.068897	-1.682017
H	-4.100351	2.176574	-0.157415
H	-1.906325	-0.125697	-2.135882
H	-4.922131	0.180313	0.883595
H	-2.064183	-2.579432	-2.050033
H	-5.080645	-2.277450	0.972711
H	-3.649356	-3.669998	-0.489990

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	1.439571
O1	C10	1.325227
O2	C10	1.211075
O3	C18	1.354399
O3	C17	1.347981
C4	C6	1.514898
C4	C7	1.509878
C4	C8	1.512573
C4	C5	1.497551
C5	C9	1.487401
C5	H26	1.088029
C5	C6	1.526244
C6	H27	1.084135
C6	C10	1.477642
C7	H29	1.085790
C7	H28	1.091678
C7	H30	1.092136
C8	H32	1.092091
C8	H33	1.092308
C8	H31	1.091159
C9	H34	1.086258
C9	C11	1.335516
C11	C13	1.496862
C11	C12	1.497586
C12	H36	1.089865
C12	H37	1.093683
C12	H35	1.093010
C13	H40	1.088753
C13	H39	1.093244
C13	H38	1.093507
C14	H42	1.088823
C14	H41	1.089890
C14	C15	1.486537
C15	C17	1.353635
C15	C16	1.433812
C16	C18	1.353520
C16	H43	1.078355
C17	H44	1.079337
C18	C19	1.485549
C19	H45	1.091277
C19	H46	1.092833
C19	C20	1.512299
C20	C22	1.390324
C20	C21	1.393390
C21	H47	1.084257
C21	C23	1.386530
C22	C24	1.390006
C22	H48	1.083803
C23	H49	1.082704
C23	C25	1.389737
C24	H50	1.082777
C24	C25	1.387293
C25	H51	1.082580

Solvation input


CPCM Dielectric	-0.02516201Eh
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	-1079.74629971	Eh
Nuclear Repulsion	2276.42220785	Eh
Electronic Energy	-3356.16850756	Eh
One Electron Energy	-5992.20684071	Eh
Two Electron Energy	2636.03833315	Eh
Potential Energy	-2154.60777803	Eh
Kinetic Energy	1074.86147832	Eh
Virial Ratio	2.00454461
Dispersion correction	-0.031171664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.49556	-10.53010	-0.03455
y	-18.81691	17.93235	-0.88456
z	6.29945	-5.27170	1.02775
μ [Debye]			3.44778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74629971	Eh
Final Single Point Energy	-1079.77747137
CPCM Dielectric	-0.02516201	Eh
Nuclear Repulsion	2276.42220785	Eh
Dispersion correction	-0.031171664	Eh

Report data

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