Resmethrin_RS_CONF143_octanol

Title:	Resmethrin_RS_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463366
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_CONF143_octanol
O	2.285302	1.593582	0.273385
O	2.252911	2.058435	-1.910365
O	-1.886443	2.000283	1.333251
C	3.491548	-1.094770	-0.271020
C	2.085307	-1.300042	-0.742252
C	2.891503	-0.108308	-1.251946
C	3.787873	-0.751264	1.168383
C	4.541294	-2.001618	-0.873593
C	0.887849	-1.126948	0.123026
C	2.454440	1.280936	-1.003759
C	0.494610	-2.000810	1.053190
C	-0.756290	-1.779952	1.846417
C	1.246562	-3.252005	1.385469
C	1.599510	2.814082	0.608727
C	0.132805	2.571375	0.611704
C	-0.743135	2.424390	-0.514084
C	-0.624032	2.299458	1.700230
C	-1.951153	2.069088	-0.017907
C	-3.223894	1.655381	-0.662334
C	-3.376568	0.151105	-0.635379
C	-2.576747	-0.644040	-1.453736
C	-4.274841	-0.466634	0.227456
C	-2.675725	-2.026471	-1.414206
C	-4.377949	-1.852213	0.268556
C	-3.578351	-2.635763	-0.550788
H	1.972253	-2.069875	-1.502629
H	3.239692	-0.214206	-2.273141
H	4.038592	-1.667893	1.706781
H	4.652758	-0.089271	1.243848
H	2.959015	-0.286467	1.693421
H	5.529830	-1.538786	-0.838739
H	4.597230	-2.941812	-0.320383
H	4.325196	-2.243695	-1.915266
H	0.257076	-0.261581	-0.056782
H	-1.274452	-0.865713	1.556604
H	-0.531654	-1.712879	2.914846
H	-1.451115	-2.615540	1.730540
H	0.610592	-4.130286	1.243730
H	1.546325	-3.259260	2.436790
H	2.141108	-3.389482	0.780124
H	1.888077	3.619511	-0.066355
H	1.949528	3.069548	1.607638
H	-0.500649	2.554151	-1.556748
H	-0.406783	2.286097	2.757407
H	-3.213631	2.013256	-1.693274
H	-4.076067	2.129091	-0.169094
H	-1.866991	-0.176731	-2.127165
H	-4.902607	0.137910	0.871689
H	-2.047417	-2.629508	-2.057556
H	-5.083433	-2.318674	0.944653
H	-3.655853	-3.715082	-0.517923

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	1.439578
O1	C10	1.325689
O2	C10	1.211220
O3	C18	1.354455
O3	C17	1.348281
C4	C6	1.515050
C4	C7	1.509200
C4	C8	1.512427
C4	C5	1.497234
C5	C9	1.487472
C5	H26	1.087933
C5	C6	1.526424
C6	H27	1.084108
C6	C10	1.477369
C7	H30	1.085683
C7	H29	1.091767
C7	H28	1.092218
C8	H31	1.092077
C8	H32	1.092307
C8	H33	1.091046
C9	H34	1.085848
C9	C11	1.335469
C11	C13	1.497107
C11	C12	1.497577
C12	H35	1.090099
C12	H36	1.093847
C12	H37	1.092894
C13	H40	1.088832
C13	H39	1.093246
C13	H38	1.093584
C14	H42	1.088852
C14	H41	1.089827
C14	C15	1.486654
C15	C17	1.353377
C15	C16	1.433971
C16	C18	1.353417
C16	H43	1.078325
C17	H44	1.079351
C18	C19	1.485365
C19	H45	1.091337
C19	H46	1.092651
C19	C20	1.512244
C20	C22	1.390317
C20	C21	1.393441
C21	H47	1.084268
C21	C23	1.386533
C22	C24	1.390018
C22	H48	1.083790
C23	H49	1.082739
C23	C25	1.389770
C24	H50	1.082775
C24	C25	1.387311
C25	H51	1.082597

Solvation input


CPCM Dielectric	-0.02519211Eh
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	-1079.74633646	Eh
Nuclear Repulsion	2275.06436419	Eh
Electronic Energy	-3354.81070065	Eh
One Electron Energy	-5989.44453926	Eh
Two Electron Energy	2634.63383861	Eh
Potential Energy	-2154.60613374	Eh
Kinetic Energy	1074.85979729	Eh
Virial Ratio	2.00454621
Dispersion correction	-0.031129753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.17466	-10.27414	-0.09948
y	-19.01993	18.11797	-0.90196
z	6.22388	-5.21116	1.01272
μ [Debye]			3.45632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74633646	Eh
Final Single Point Energy	-1079.77746621
CPCM Dielectric	-0.02519211	Eh
Nuclear Repulsion	2275.06436419	Eh
Dispersion correction	-0.031129753	Eh

Report data

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