Resmethrin_RR_CONF62_water

Title:	Resmethrin_RR_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409133
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_CONF62_water
O	2.097005	-2.019930	0.190901
O	1.600198	-1.755827	-1.970522
O	-1.987763	-1.807757	1.454970
C	3.949776	0.431204	-0.119415
C	2.627991	0.805762	0.451402
C	2.688023	0.012168	-0.855614
C	4.769335	1.482392	-0.830039
C	4.806526	-0.581062	0.601311
C	2.059726	2.172164	0.456344
C	2.095988	-1.332199	-0.946747
C	0.782768	2.413543	0.770526
C	0.225943	3.801808	0.806196
C	-0.169918	1.297626	1.106903
C	1.212308	-3.151931	0.305864
C	-0.187069	-2.679174	0.488537
C	-1.177797	-2.419970	-0.514170
C	-0.740614	-2.286109	1.660175
C	-2.247906	-1.892122	0.123563
C	-3.539319	-1.340705	-0.361581
C	-3.489366	0.166712	-0.460007
C	-4.096671	0.971407	0.497452
C	-2.788893	0.772712	-1.501010
C	-4.010743	2.356748	0.415116
C	-2.701162	2.153774	-1.586415
C	-3.314418	2.951616	-0.627176
H	2.324239	0.198086	1.299092
H	2.495465	0.584306	-1.756128
H	5.468086	1.013711	-1.525132
H	5.355118	2.059960	-0.112423
H	4.158447	2.181060	-1.401046
H	5.507565	-0.060978	1.256745
H	5.395150	-1.167665	-0.106236
H	4.236726	-1.269264	1.220716
H	2.711705	3.003801	0.207379
H	-0.594857	3.910885	0.092374
H	-0.193463	4.030425	1.789540
H	0.979269	4.554876	0.575638
H	-1.193763	1.658941	1.202390
H	-0.161918	0.517059	0.342601
H	0.091752	0.816356	2.052840
H	1.564159	-3.683913	1.187267
H	1.312790	-3.816008	-0.552203
H	-1.102207	-2.605814	-1.573638
H	-0.382246	-2.294732	2.678031
H	-4.355264	-1.648052	0.296261
H	-3.740323	-1.771586	-1.343554
H	-4.645559	0.514538	1.312437
H	-2.305734	0.156103	-2.250550
H	-4.490755	2.970569	1.166467
H	-2.155240	2.609073	-2.402794
H	-3.247663	4.029818	-0.693483

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	1.441295
O1	C10	1.329367
O2	C10	1.213830
O3	C18	1.359204
O3	C17	1.351411
C4	C5	1.487697
C4	C7	1.510516
C4	C6	1.519737
C4	C8	1.509354
C5	C9	1.479866
C5	H26	1.086330
C5	C6	1.530257
C6	C10	1.471779
C6	H27	1.084134
C7	H29	1.091650
C7	H28	1.091361
C7	H30	1.089665
C8	H33	1.087178
C8	H31	1.091575
C8	H32	1.091423
C9	C11	1.337010
C9	H34	1.085670
C11	C12	1.496197
C11	C13	1.505334
C12	H37	1.089848
C12	H36	1.093221
C12	H35	1.093230
C13	H39	1.092477
C13	H38	1.089920
C13	H40	1.093110
C14	H41	1.087968
C14	H42	1.089667
C14	C15	1.488329
C15	C17	1.354123
C15	C16	1.433231
C16	C18	1.352945
C16	H43	1.078297
C17	H44	1.079135
C18	C19	1.485656
C19	C20	1.511453
C19	H46	1.091023
C19	H45	1.092238
C20	C22	1.393408
C20	C21	1.390353
C21	H47	1.083609
C21	C23	1.390443
C22	C24	1.386479
C22	H48	1.084186
C23	H49	1.082458
C23	C25	1.387483
C24	H50	1.082498
C24	C25	1.390243
C25	H51	1.082300

Solvation input


CPCM Dielectric	-0.02981973Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73584482	Eh
Nuclear Repulsion	2248.60724925	Eh
Electronic Energy	-3328.34309408	Eh
One Electron Energy	-5936.72210148	Eh
Two Electron Energy	2608.37900740	Eh
Potential Energy	-2154.58849476	Eh
Kinetic Energy	1074.85264994	Eh
Virial Ratio	2.00454313
Dispersion correction	-0.029767060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.14256	-12.06573	0.07683
y	15.34347	-15.01407	0.32940
z	3.03706	-1.91677	1.12029
μ [Debye]			2.97450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73584482	Eh
Final Single Point Energy	-1079.76561188
CPCM Dielectric	-0.02981973	Eh
Nuclear Repulsion	2248.60724925	Eh
Dispersion correction	-0.029767060	Eh

Report data

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