Resmethrin_RR_CONF324_water

Title:	Resmethrin_RR_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463178
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_CONF324_water
O	1.493574	-1.651028	-0.939726
O	2.158299	-1.914902	1.177333
O	-2.158302	-2.643764	1.271024
C	1.687071	1.357366	0.021947
C	2.615968	1.022316	-1.110908
C	2.598873	0.145792	0.121576
C	2.007389	2.506458	0.945794
C	0.204250	1.173189	-0.195609
C	3.835256	1.807611	-1.394082
C	2.070948	-1.231232	0.179606
C	4.224625	2.268843	-2.587032
C	5.513748	3.019573	-2.735789
C	3.460718	2.079913	-3.863242
C	0.778248	-2.902438	-0.901496
C	-0.544856	-2.718196	-0.251836
C	-1.687085	-2.058789	-0.812464
C	-0.893556	-3.047809	1.013003
C	-2.633900	-2.034997	0.152491
C	-3.973870	-1.400837	0.235653
C	-3.898017	-0.104393	1.007707
C	-4.237625	-0.050424	2.355131
C	-3.427263	1.049589	0.385699
C	-4.112458	1.135572	3.068493
C	-3.302675	2.235289	1.094629
C	-3.644725	2.281380	2.440666
H	2.116437	0.607707	-1.979173
H	3.428674	0.280653	0.807597
H	1.694013	3.453271	0.501611
H	3.068835	2.581435	1.177807
H	1.472694	2.392579	1.890591
H	-0.028225	0.457706	-0.981772
H	-0.244139	2.125868	-0.484620
H	-0.290823	0.844014	0.720348
H	4.478214	2.009269	-0.541910
H	6.056247	3.100147	-1.794014
H	6.169261	2.530581	-3.461459
H	5.338783	4.030285	-3.113362
H	3.421196	3.016215	-4.426098
H	3.961251	1.352203	-4.509919
H	2.436151	1.741496	-3.713017
H	1.370952	-3.671404	-0.406309
H	0.667050	-3.183490	-1.946896
H	-1.780160	-1.646550	-1.805139
H	-0.375788	-3.559445	1.809102
H	-4.691995	-2.078922	0.702052
H	-4.321723	-1.212808	-0.780843
H	-4.605511	-0.940449	2.851661
H	-3.150415	1.017806	-0.662080
H	-4.381288	1.163319	4.116558
H	-2.937362	3.123906	0.595947
H	-3.548177	3.205517	2.995449

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	1.441936
O1	C10	1.327589
O2	C10	1.212639
O3	C17	1.352557
O3	C18	1.359377
C4	C6	1.519612
C4	C5	1.502820
C4	C7	1.508811
C4	C8	1.509970
C5	C9	1.477680
C5	H26	1.084120
C5	C6	1.512483
C6	H27	1.085072
C6	C10	1.475895
C7	H29	1.089091
C7	H28	1.091768
C7	H30	1.091562
C8	H33	1.091985
C8	H32	1.091869
C8	H31	1.088124
C9	H34	1.086397
C9	C11	1.336964
C11	C13	1.499320
C11	C12	1.499187
C12	H35	1.089834
C12	H37	1.093029
C12	H36	1.093347
C13	H38	1.093174
C13	H40	1.089418
C13	H39	1.094663
C14	H42	1.088217
C14	H41	1.089870
C14	C15	1.485465
C15	C16	1.433111
C15	C17	1.352795
C16	H43	1.078892
C16	C18	1.352096
C17	H44	1.078716
C18	C19	1.484788
C19	H45	1.092259
C19	H46	1.090697
C19	C20	1.510824
C20	C21	1.390611
C20	C22	1.392903
C21	C23	1.389654
C21	H47	1.083525
C22	H48	1.084203
C22	C24	1.387079
C23	C25	1.387738
C23	H49	1.082349
C24	C25	1.389582
C24	H50	1.082487
C25	H51	1.082190

Solvation input


CPCM Dielectric	-0.03245122Eh
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	-1079.73911923	Eh
Nuclear Repulsion	2158.81909857	Eh
Electronic Energy	-3238.55821780	Eh
One Electron Energy	-5756.88615791	Eh
Two Electron Energy	2518.32794010	Eh
Potential Energy	-2154.59471503	Eh
Kinetic Energy	1074.85559580	Eh
Virial Ratio	2.00454342
Dispersion correction	-0.025745944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.47118	-15.01214	-0.54096
y	21.09505	-20.27579	0.81926
z	-11.76426	10.23697	-1.52729
μ [Debye]			4.61492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73911923	Eh
Final Single Point Energy	-1079.76486517
CPCM Dielectric	-0.03245122	Eh
Nuclear Repulsion	2158.81909857	Eh
Dispersion correction	-0.025745944	Eh

Report data

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