Resmethrin_RR_CONF879_octanol

Title:	Resmethrin_RR_CONF879_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409274
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_CONF879_octanol
O	1.048593	-1.048599	-1.444423
O	2.354668	-2.625289	-0.551029
O	-1.363984	-2.605889	1.854212
C	3.007940	0.762569	0.197320
C	3.124786	0.961284	-1.287625
C	3.207468	-0.432763	-0.720602
C	4.180070	1.121100	1.076245
C	1.673142	1.005676	0.858913
C	4.337025	1.552386	-1.908020
C	2.176921	-1.477262	-0.890695
C	4.452179	2.815661	-2.326747
C	5.717515	3.313078	-2.957043
C	3.360636	3.834266	-2.207936
C	-0.058567	-1.964420	-1.505755
C	-0.773021	-2.030249	-0.202805
C	-1.833148	-1.172243	0.238075
C	-0.534206	-2.876564	0.826643
C	-2.155499	-1.568771	1.491980
C	-3.152591	-1.096843	2.491964
C	-4.200068	-0.224913	1.855192
C	-4.112685	1.161544	1.916732
C	-5.265843	-0.800482	1.166975
C	-5.072921	1.959650	1.306993
C	-6.226861	-0.007238	0.558531
C	-6.132693	1.377324	0.626893
H	2.187178	1.208954	-1.775412
H	4.201745	-0.865336	-0.668912
H	4.182782	2.191949	1.292257
H	5.138894	0.875491	0.620232
H	4.122472	0.592586	2.030085
H	1.640072	2.023296	1.254111
H	1.516422	0.324890	1.698703
H	0.830109	0.898987	0.179269
H	5.194122	0.894691	-2.024574
H	5.532254	3.695535	-3.964511
H	6.140189	4.144035	-2.385712
H	6.476791	2.534080	-3.028399
H	3.059884	4.201301	-3.193075
H	2.470671	3.458881	-1.705138
H	3.711388	4.706770	-1.650150
H	0.277769	-2.948168	-1.833433
H	-0.708476	-1.558478	-2.279053
H	-2.294159	-0.374542	-0.323361
H	0.155375	-3.694573	0.963553
H	-2.645715	-0.549331	3.292820
H	-3.624963	-1.962501	2.965245
H	-3.288372	1.623136	2.447850
H	-5.344966	-1.880121	1.109294
H	-4.992538	3.037705	1.366473
H	-7.052188	-0.469804	0.032084
H	-6.883509	1.997671	0.154164

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	1.327965
O1	C14	1.438156
O2	C10	1.210344
O3	C18	1.354002
O3	C17	1.348219
C4	C8	1.509467
C4	C7	1.508291
C4	C6	1.520267
C4	C5	1.502732
C5	H26	1.085535
C5	C6	1.507222
C5	C9	1.484525
C6	H27	1.085531
C6	C10	1.477138
C7	H30	1.091996
C7	H29	1.089778
C7	H28	1.092422
C8	H32	1.092373
C8	H31	1.092166
C8	H33	1.088119
C9	C11	1.335835
C9	H34	1.086629
C11	C13	1.497711
C11	C12	1.498590
C12	H36	1.093418
C12	H37	1.090151
C12	H35	1.093429
C13	H40	1.093351
C13	H39	1.088925
C13	H38	1.093465
C14	H41	1.090071
C14	H42	1.088651
C14	C15	1.487433
C15	C17	1.353900
C15	C16	1.433324
C16	C18	1.354039
C16	H43	1.078920
C17	H44	1.078613
C18	C19	1.488918
C19	H46	1.093844
C19	H45	1.094561
C19	C20	1.504310
C20	C22	1.393126
C20	C21	1.390570
C21	C23	1.389535
C21	H47	1.083811
C22	C24	1.386721
C22	H48	1.084070
C23	H49	1.082683
C23	C25	1.387356
C24	C25	1.389443
C24	H50	1.082718
C25	H51	1.082602

Solvation input


CPCM Dielectric	-0.02436991Eh
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	-1079.75160336	Eh
Nuclear Repulsion	2088.53082497	Eh
Electronic Energy	-3168.28242833	Eh
One Electron Energy	-5615.89150682	Eh
Two Electron Energy	2447.60907849	Eh
Potential Energy	-2154.61049507	Eh
Kinetic Energy	1074.85889171	Eh
Virial Ratio	2.00455196
Dispersion correction	-0.023849798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.69726	-19.31328	-0.61602
y	22.63564	-21.10065	1.53499
z	-5.05909	4.87692	-0.18216
μ [Debye]			4.22953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75160336	Eh
Final Single Point Energy	-1079.77545316
CPCM Dielectric	-0.02436991	Eh
Nuclear Repulsion	2088.53082497	Eh
Dispersion correction	-0.023849798	Eh

Report data

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