Resmethrin_RR_CONF57_octanol

Title:	Resmethrin_RR_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416163
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_CONF57_octanol
O	1.708008	-2.246764	-0.160815
O	1.016188	-1.208856	-2.019675
O	-2.144895	-3.282674	1.582608
C	1.532209	1.251641	-0.094775
C	2.542900	1.216719	-1.204406
C	2.307668	-0.026229	-0.389219
C	1.884627	1.955724	1.192057
C	0.068756	1.362747	-0.447378
C	3.851789	1.910351	-1.104046
C	1.614660	-1.192450	-0.969234
C	4.129913	3.101646	-1.640309
C	5.491493	3.714802	-1.515400
C	3.133460	3.916226	-2.406448
C	0.896964	-3.401908	-0.438094
C	-0.460268	-3.214641	0.140794
C	-1.522406	-2.381872	-0.339822
C	-0.903499	-3.731764	1.311285
C	-2.514477	-2.453298	0.578923
C	-3.817431	-1.740671	0.703394
C	-3.604530	-0.273970	0.997548
C	-3.129138	0.136342	2.241932
C	-3.830070	0.687017	0.017859
C	-2.884879	1.477358	2.498582
C	-3.588103	2.031593	0.272824
C	-3.113938	2.430885	1.513559
H	2.104303	1.191348	-2.198080
H	3.061409	-0.272867	0.351539
H	1.258383	1.595335	2.010852
H	1.716720	3.031066	1.097847
H	2.925033	1.809187	1.481677
H	-0.223530	2.414911	-0.459078
H	-0.555114	0.858651	0.294518
H	-0.170251	0.951795	-1.425964
H	4.636817	1.398014	-0.554573
H	6.183346	3.076038	-0.966124
H	5.925890	3.910877	-2.499622
H	5.443305	4.679676	-1.003433
H	2.127841	3.498588	-2.386523
H	3.078042	4.931482	-2.005165
H	3.433782	4.016979	-3.453272
H	1.409728	-4.231794	0.045941
H	0.865627	-3.604898	-1.508810
H	-1.539750	-1.794897	-1.243900
H	-0.462145	-4.410873	2.024737
H	-4.413484	-2.205034	1.492059
H	-4.382824	-1.850822	-0.223674
H	-2.946189	-0.599435	3.017010
H	-4.197260	0.382965	-0.955526
H	-2.516423	1.780034	3.470758
H	-3.769563	2.766144	-0.501646
H	-2.923735	3.477637	1.713751

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	1.438414
O1	C10	1.331853
O2	C10	1.209076
O3	C17	1.347725
O3	C18	1.353454
C4	C6	1.523478
C4	C5	1.501332
C4	C7	1.508598
C4	C8	1.509426
C5	C6	1.504920
C5	H26	1.086462
C5	C9	1.484718
C6	H27	1.085209
C6	C10	1.475381
C7	H30	1.089861
C7	H29	1.092442
C7	H28	1.092011
C8	H31	1.092070
C8	H33	1.087951
C8	H32	1.092582
C9	C11	1.335708
C9	H34	1.086590
C11	C12	1.498487
C11	C13	1.497808
C12	H37	1.093350
C12	H35	1.090130
C12	H36	1.093544
C13	H40	1.093702
C13	H39	1.093089
C13	H38	1.089077
C14	H42	1.090238
C14	H41	1.089003
C14	C15	1.487366
C15	C16	1.432701
C15	C17	1.354223
C16	H43	1.078053
C16	C18	1.354031
C17	H44	1.079350
C18	C19	1.490308
C19	C20	1.510982
C19	H46	1.091447
C19	H45	1.092202
C20	C21	1.393860
C20	C22	1.390739
C21	C23	1.387031
C21	H47	1.084244
C22	C24	1.389762
C22	H48	1.083861
C23	H49	1.082820
C23	C25	1.389947
C24	C25	1.386971
C24	H50	1.082727
C25	H51	1.082564

Solvation input


CPCM Dielectric	-0.02421705Eh
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	-1079.75176858	Eh
Nuclear Repulsion	2170.85930674	Eh
Electronic Energy	-3250.61107531	Eh
One Electron Energy	-5781.15398939	Eh
Two Electron Energy	2530.54291408	Eh
Potential Energy	-2154.60478328	Eh
Kinetic Energy	1074.85301470	Eh
Virial Ratio	2.00455760
Dispersion correction	-0.026428529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90639	-14.80200	0.10439
y	25.00039	-24.60936	0.39103
z	-3.91021	4.65353	0.74331
μ [Debye]			2.15127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75176858	Eh
Final Single Point Energy	-1079.77819711
CPCM Dielectric	-0.02421705	Eh
Nuclear Repulsion	2170.85930674	Eh
Dispersion correction	-0.026428529	Eh

Report data

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