Resmethrin_RR_CONF854_octanol

Title:	Resmethrin_RR_CONF854_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463084
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_RR_CONF854_octanol
O	0.976549	-1.429636	-1.745650
O	0.516517	0.653439	-1.082516
O	-1.465637	-2.668347	1.557975
C	3.447610	0.353415	0.079278
C	3.452252	1.252347	-1.121605
C	2.788825	-0.098511	-1.215710
C	4.720447	-0.365238	0.452135
C	2.611789	0.743972	1.272723
C	4.684464	1.507207	-1.908923
C	1.322186	-0.212644	-1.330169
C	5.438230	2.606611	-1.821583
C	6.657279	2.784345	-2.674752
C	5.146212	3.741364	-0.888843
C	-0.421311	-1.740883	-1.825953
C	-1.038501	-1.902477	-0.478568
C	-2.080060	-1.115514	0.108267
C	-0.711117	-2.830136	0.451549
C	-2.302901	-1.626827	1.342718
C	-3.217944	-1.250325	2.456229
C	-4.407845	-0.474384	1.958308
C	-5.509606	-1.144152	1.430759
C	-4.422513	0.915998	1.991536
C	-6.606660	-0.440280	0.957341
C	-5.518352	1.624750	1.514339
C	-6.614353	0.948553	0.998506
H	2.760745	2.087035	-1.049750
H	3.337151	-0.865703	-1.752630
H	4.503592	-1.236556	1.073546
H	5.378163	0.293264	1.024056
H	5.278290	-0.711213	-0.417803
H	1.759135	1.369075	1.015535
H	3.225865	1.308035	1.978101
H	2.236836	-0.136629	1.799258
H	4.987604	0.731630	-2.606833
H	6.819676	1.939789	-3.344660
H	6.580970	3.687730	-3.286130
H	7.553475	2.904382	-2.060129
H	6.018509	3.960252	-0.267408
H	4.929390	4.657762	-1.444759
H	4.307198	3.547796	-0.222328
H	-0.453410	-2.673761	-2.387373
H	-0.951878	-0.986419	-2.409048
H	-2.591504	-0.280705	-0.344840
H	0.009251	-3.633857	0.466062
H	-2.673378	-0.660911	3.200773
H	-3.552794	-2.156302	2.968517
H	-5.510690	-2.227623	1.395676
H	-3.571588	1.451263	2.396705
H	-7.458513	-0.976412	0.558307
H	-5.515698	2.706837	1.549781
H	-7.471100	1.499045	0.631164

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	1.331600
O1	C14	1.434342
O2	C10	1.208526
O3	C18	1.353555
O3	C17	1.348946
C4	C8	1.508457
C4	C7	1.508509
C4	C5	1.500073
C4	C6	1.521588
C5	C6	1.507915
C5	H26	1.086301
C5	C9	1.484308
C6	C10	1.475519
C6	H27	1.085140
C7	H28	1.091958
C7	H29	1.092387
C7	H30	1.089807
C8	H32	1.092160
C8	H33	1.092377
C8	H31	1.088080
C9	C11	1.335845
C9	H34	1.086504
C11	C12	1.498522
C11	C13	1.497646
C12	H37	1.093315
C12	H35	1.090149
C12	H36	1.093486
C13	H39	1.093545
C13	H40	1.088878
C13	H38	1.093158
C14	H42	1.091200
C14	H41	1.089259
C14	C15	1.490799
C15	C16	1.431269
C15	C17	1.353828
C16	C18	1.354610
C16	H43	1.078790
C17	H44	1.079402
C18	C19	1.489619
C19	H46	1.093324
C19	C20	1.505282
C19	H45	1.094672
C20	C22	1.390856
C20	C21	1.393117
C21	H47	1.084039
C21	C23	1.386754
C22	C24	1.389572
C22	H48	1.083856
C23	C25	1.389464
C23	H49	1.082737
C24	H50	1.082671
C24	C25	1.387279
C25	H51	1.082588

Solvation input


CPCM Dielectric	-0.02532536Eh
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	-1079.75213082	Eh
Nuclear Repulsion	2061.11472979	Eh
Electronic Energy	-3140.86686062	Eh
One Electron Energy	-5561.70654764	Eh
Two Electron Energy	2420.83968703	Eh
Potential Energy	-2154.60784085	Eh
Kinetic Energy	1074.85571003	Eh
Virial Ratio	2.00455542
Dispersion correction	-0.022770161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.11368	-27.47620	0.63747
y	14.58431	-14.97815	-0.39385
z	-1.39648	1.44172	0.04525
μ [Debye]			1.90810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75213082	Eh
Final Single Point Energy	-1079.77490099
CPCM Dielectric	-0.02532536	Eh
Nuclear Repulsion	2061.11472979	Eh
Dispersion correction	-0.022770161	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License