Resmethrin_RR_CONF175_water

Title:	Resmethrin_RR_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463152
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_CONF175_water
O	1.597949	-1.752419	0.528075
O	1.441182	-1.304184	-1.656107
O	-2.642417	-2.425352	-0.509094
C	1.901719	1.626421	-0.578968
C	3.131280	1.107155	-1.264571
C	2.474310	0.274353	-0.183886
C	2.040620	2.726160	0.445505
C	0.614953	1.713622	-1.362227
C	4.472565	1.672832	-1.010547
C	1.790495	-0.981772	-0.542313
C	5.330808	2.133116	-1.926786
C	6.664963	2.680771	-1.516073
C	5.070178	2.171130	-3.401432
C	0.875441	-2.983801	0.343260
C	-0.589685	-2.741844	0.271084
C	-1.474107	-2.490671	1.369559
C	-1.359032	-2.684442	-0.841409
C	-2.706775	-2.306401	0.842384
C	-4.023360	-1.967221	1.445693
C	-4.246071	-0.475180	1.531151
C	-4.509726	0.274609	0.386534
C	-4.167649	0.178211	2.757148
C	-4.688503	1.648281	0.468145
C	-4.349350	1.552724	2.842114
C	-4.608800	2.292298	1.697010
H	2.953749	0.747075	-2.272508
H	2.969017	0.255898	0.781219
H	2.106274	3.697530	-0.048990
H	2.923763	2.612560	1.072353
H	1.169899	2.749046	1.103125
H	-0.248834	1.537482	-0.717836
H	0.565093	1.012113	-2.191969
H	0.510341	2.716451	-1.780252
H	4.780285	1.715433	0.030343
H	7.479304	2.128271	-1.991979
H	6.774735	3.721966	-1.830716
H	6.813628	2.637214	-0.437329
H	4.120054	1.728092	-3.693075
H	5.076601	3.203598	-3.760659
H	5.862995	1.652987	-3.946493
H	1.124572	-3.579421	1.219507
H	1.239344	-3.513565	-0.537145
H	-1.214553	-2.459397	2.416344
H	-1.143814	-2.819875	-1.889603
H	-4.062018	-2.399275	2.446229
H	-4.824629	-2.434996	0.868446
H	-4.580602	-0.217608	-0.576294
H	-3.966214	-0.394712	3.654631
H	-4.893869	2.217638	-0.429246
H	-4.289996	2.043987	3.804857
H	-4.751532	3.363168	1.760754

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	1.439610
O1	C10	1.332930
O2	C10	1.210994
O3	C17	1.350792
O3	C18	1.358228
C4	C5	1.500503
C4	C6	1.520539
C4	C7	1.509392
C4	C8	1.508929
C5	C9	1.477689
C5	H26	1.084948
C5	C6	1.514282
C6	C10	1.474423
C6	H27	1.084667
C7	H28	1.091969
C7	H30	1.091395
C7	H29	1.088938
C8	H33	1.091492
C8	H32	1.087691
C8	H31	1.091968
C9	H34	1.086259
C9	C11	1.337137
C11	C12	1.499527
C11	C13	1.497983
C12	H37	1.089811
C12	H36	1.093223
C12	H35	1.093112
C13	H39	1.093195
C13	H38	1.088152
C13	H40	1.092759
C14	H42	1.090040
C14	H41	1.088411
C14	C15	1.486723
C15	C16	1.432459
C15	C17	1.353821
C16	H43	1.078937
C16	C18	1.353270
C17	H44	1.078597
C18	C19	1.487421
C19	C20	1.510990
C19	H45	1.090522
C19	H46	1.092730
C20	C22	1.391452
C20	C21	1.393501
C21	H47	1.083669
C21	C23	1.387659
C22	C24	1.389072
C22	H48	1.083648
C23	C25	1.389683
C23	H49	1.082429
C24	H50	1.082468
C24	C25	1.387641
C25	H51	1.082219

Solvation input


CPCM Dielectric	-0.02991973Eh
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	-1079.74068315	Eh
Nuclear Repulsion	2090.30280861	Eh
Electronic Energy	-3170.04349176	Eh
One Electron Energy	-5620.26727175	Eh
Two Electron Energy	2450.22377999	Eh
Potential Energy	-2154.59015538	Eh
Kinetic Energy	1074.84947223	Eh
Virial Ratio	2.00455060
Dispersion correction	-0.022421374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05641	-20.86250	0.19391
y	20.52177	-20.16522	0.35654
z	-5.68052	6.75151	1.07100
μ [Debye]			2.91117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74068315	Eh
Final Single Point Energy	-1079.76310452
CPCM Dielectric	-0.02991973	Eh
Nuclear Repulsion	2090.30280861	Eh
Dispersion correction	-0.022421374	Eh

Report data

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