Resmethrin_RR_CONF6_octanol

Title:	Resmethrin_RR_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405197
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_CONF6_octanol
O	1.918703	-2.244054	-0.798330
O	1.952469	-1.696842	1.369295
O	-2.304369	-2.028956	-1.012403
C	3.609030	0.800864	0.481951
C	2.161645	1.141445	0.374709
C	2.688028	-0.127661	-0.284438
C	4.593911	1.555449	-0.379809
C	4.180638	0.408693	1.822309
C	1.656997	2.261375	-0.460771
C	2.175531	-1.414557	0.214731
C	0.613516	2.194753	-1.292402
C	0.183186	3.382936	-2.096809
C	-0.197496	0.951868	-1.506494
C	1.058443	-3.371298	-0.547258
C	-0.347431	-2.896979	-0.427474
C	-1.044477	-2.475300	0.751247
C	-1.170382	-2.601015	-1.461896
C	-2.221755	-1.951174	0.337527
C	-3.307705	-1.230546	1.050701
C	-3.141238	0.265556	0.905571
C	-2.129124	0.923636	1.601984
C	-3.950053	1.000786	0.046917
C	-1.932790	2.287119	1.447558
C	-3.757260	2.368754	-0.109443
C	-2.748517	3.015778	0.589404
H	1.591566	0.950193	1.282253
H	2.785866	-0.079568	-1.362891
H	4.892695	2.488748	0.102238
H	4.188073	1.804179	-1.360770
H	5.497677	0.963512	-0.538110
H	3.445689	-0.033420	2.490224
H	4.582227	1.294450	2.319154
H	5.002452	-0.301204	1.707981
H	2.180098	3.209373	-0.361872
H	0.823340	4.249708	-1.931992
H	0.192859	3.155256	-3.166344
H	-0.843730	3.668890	-1.853151
H	-1.261864	1.192134	-1.556493
H	0.056512	0.480862	-2.460790
H	-0.061332	0.211000	-0.721967
H	1.383438	-3.926799	0.332756
H	1.186387	-4.013484	-1.417030
H	-0.705351	-2.545664	1.772311
H	-1.080307	-2.734593	-2.529289
H	-3.266174	-1.511401	2.104520
H	-4.286269	-1.540127	0.676444
H	-1.484416	0.362215	2.269163
H	-4.739966	0.503615	-0.503999
H	-1.141537	2.782588	1.995999
H	-4.397508	2.928164	-0.779955
H	-2.598169	4.081105	0.468947

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	1.334286
O1	C14	1.440057
O2	C10	1.209322
O3	C18	1.354690
O3	C17	1.347302
C4	C8	1.509004
C4	C6	1.515835
C4	C5	1.490778
C4	C7	1.510635
C5	H26	1.088671
C5	C9	1.485577
C5	C6	1.523871
C6	C10	1.472387
C6	H27	1.083949
C7	H28	1.092103
C7	H29	1.090347
C7	H30	1.091898
C8	H33	1.091972
C8	H31	1.087071
C8	H32	1.092105
C9	H34	1.087252
C9	C11	1.336002
C11	C12	1.498010
C11	C13	1.499446
C12	H35	1.090071
C12	H36	1.093543
C12	H37	1.093479
C13	H39	1.094097
C13	H38	1.092294
C13	H40	1.087616
C14	H41	1.090242
C14	H42	1.088704
C14	C15	1.488559
C15	C17	1.354574
C15	C16	1.432854
C16	H43	1.078206
C16	C18	1.353461
C17	H44	1.079483
C18	C19	1.485668
C19	H46	1.092473
C19	C20	1.512315
C19	H45	1.091393
C20	C22	1.389975
C20	C21	1.393713
C21	H47	1.084421
C21	C23	1.386175
C22	C24	1.390307
C22	H48	1.083813
C23	H49	1.082755
C23	C25	1.390246
C24	H50	1.082794
C24	C25	1.387296
C25	H51	1.082606

Solvation input


CPCM Dielectric	-0.02313395Eh
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	-1079.75011375	Eh
Nuclear Repulsion	2274.39379073	Eh
Electronic Energy	-3354.14390448	Eh
One Electron Energy	-5988.36261248	Eh
Two Electron Energy	2634.21870800	Eh
Potential Energy	-2154.61421896	Eh
Kinetic Energy	1074.86410521	Eh
Virial Ratio	2.00454570
Dispersion correction	-0.030899151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17338	-11.36134	-0.18796
y	16.44455	-16.14086	0.30369
z	-3.02976	2.20561	-0.82415
μ [Debye]			2.28308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75011375	Eh
Final Single Point Energy	-1079.7810129
CPCM Dielectric	-0.02313395	Eh
Nuclear Repulsion	2274.39379073	Eh
Dispersion correction	-0.030899151	Eh

Report data

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