Resmethrin_RR_CONF918_water

Title:	Resmethrin_RR_CONF918_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404925
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_CONF918_water
O	1.434246	-1.150924	-0.791655
O	1.891472	-1.168127	1.397047
O	-2.903081	-0.149365	-0.591031
C	2.951105	1.559723	-0.615913
C	3.715248	0.529871	-1.397078
C	3.208502	0.188820	-0.010855
C	3.681998	2.711354	0.030709
C	1.569098	1.940671	-1.091316
C	5.173287	0.628288	-1.610215
C	2.124208	-0.768239	0.275656
C	5.824494	0.471185	-2.767543
C	7.316350	0.608632	-2.830851
C	5.174995	0.161265	-4.081394
C	0.266625	-1.970561	-0.604857
C	-0.935080	-1.144560	-0.315748
C	-1.251242	-0.394394	0.866536
C	-1.973839	-0.949118	-1.160346
C	-2.451147	0.189440	0.644308
C	-3.332998	1.036807	1.487189
C	-4.551729	0.277124	1.953030
C	-5.753450	0.358449	1.257237
C	-4.474770	-0.553075	3.068582
C	-6.859846	-0.374439	1.668880
C	-5.578650	-1.284015	3.483736
C	-6.775372	-1.197714	2.783096
H	3.151448	0.092217	-2.212671
H	3.954589	0.189665	0.776698
H	4.643712	2.422562	0.452145
H	3.082532	3.133098	0.839467
H	3.860404	3.506231	-0.696180
H	1.633105	2.845460	-1.698660
H	0.908293	2.158681	-0.249585
H	1.095811	1.176869	-1.704265
H	5.766617	0.854106	-0.728621
H	7.607345	1.401348	-3.525008
H	7.751753	0.836324	-1.858091
H	7.779713	-0.309321	-3.201751
H	5.379556	0.955618	-4.803801
H	5.590214	-0.754902	-4.508682
H	4.095239	0.040346	-4.022843
H	0.446524	-2.713061	0.172678
H	0.140386	-2.498623	-1.548312
H	-0.668813	-0.306153	1.769021
H	-2.180068	-1.306310	-2.157499
H	-3.636388	1.930417	0.935804
H	-2.749138	1.373564	2.344782
H	-5.828122	1.003140	0.389565
H	-3.542880	-0.626257	3.617348
H	-7.789017	-0.300019	1.118774
H	-5.505115	-1.920353	4.356269
H	-7.637126	-1.766994	3.106378

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	C10	1.327271
O1	C14	1.438762
O2	C10	1.213093
O3	C18	1.358343
O3	C17	1.351745
C4	C7	1.509496
C4	C8	1.510322
C4	C5	1.501575
C4	C6	1.520435
C5	C6	1.514834
C5	H26	1.083791
C5	C9	1.476818
C6	C10	1.474362
C6	H27	1.084844
C7	H30	1.091799
C7	H28	1.088992
C7	H29	1.091475
C8	H33	1.087704
C8	H31	1.091607
C8	H32	1.092109
C9	H34	1.086390
C9	C11	1.337221
C11	C12	1.499511
C11	C13	1.498033
C12	H35	1.093129
C12	H36	1.089808
C12	H37	1.093119
C13	H39	1.092860
C13	H40	1.088082
C13	H38	1.093030
C14	H42	1.088528
C14	H41	1.090060
C14	C15	1.486592
C15	C16	1.435445
C15	C17	1.352983
C16	C18	1.352782
C16	H43	1.077724
C17	H44	1.079088
C18	C19	1.485308
C19	H46	1.090763
C19	C20	1.509779
C19	H45	1.092982
C20	C21	1.390998
C20	C22	1.392699
C21	C23	1.389492
C21	H47	1.083539
C22	H48	1.083937
C22	C24	1.387508
C23	H49	1.082365
C23	C25	1.387946
C24	C25	1.389420
C24	H50	1.082427
C25	H51	1.082225

Solvation input


CPCM Dielectric	-0.03128180Eh
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	-1079.73945148	Eh
Nuclear Repulsion	2062.23926283	Eh
Electronic Energy	-3141.97871431	Eh
One Electron Energy	-5563.57978513	Eh
Two Electron Energy	2421.60107082	Eh
Potential Energy	-2154.59143977	Eh
Kinetic Energy	1074.85198829	Eh
Virial Ratio	2.00454710
Dispersion correction	-0.023031179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.73001	-25.60533	0.12467
y	10.93915	-10.32541	0.61374
z	-12.19429	10.94996	-1.24432
μ [Debye]			3.54082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73945148	Eh
Final Single Point Energy	-1079.76248266
CPCM Dielectric	-0.0312818	Eh
Nuclear Repulsion	2062.23926283	Eh
Dispersion correction	-0.023031179	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License