Resmethrin_RR_CONF696_water

Title:	Resmethrin_RR_CONF696_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415933
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_CONF696_water
O	1.910211	-2.155838	-0.267148
O	1.704444	-0.589461	1.317282
O	-2.097282	-1.074154	-0.958505
C	4.438773	0.445904	0.139124
C	3.315223	1.233375	-0.435034
C	3.259313	-0.289574	-0.481439
C	5.730625	0.329374	-0.633467
C	4.647296	0.454533	1.633136
C	3.422610	2.007400	-1.695633
C	2.230935	-0.987734	0.302298
C	2.379380	2.421829	-2.420695
C	2.569159	3.230089	-3.666915
C	0.956290	2.120241	-2.065260
C	0.832745	-2.899383	0.299822
C	-0.487939	-2.288751	-0.023909
C	-1.732293	-2.583282	0.619757
C	-0.771132	-1.369878	-0.975177
C	-2.672979	-1.819506	0.015610
C	-4.120874	-1.615060	0.273401
C	-4.387752	-0.297748	0.964541
C	-3.994184	-0.114127	2.288644
C	-5.006903	0.753312	0.297631
C	-4.217515	1.092730	2.933197
C	-5.231989	1.965207	0.940834
C	-4.838505	2.138408	2.259750
H	2.645926	1.657975	0.308512
H	3.467443	-0.738716	-1.445489
H	6.371114	1.192709	-0.442501
H	5.574534	0.260389	-1.709802
H	6.278261	-0.562209	-0.323571
H	5.077745	-0.488328	1.975222
H	3.733113	0.633589	2.194155
H	5.349120	1.248689	1.894914
H	4.421240	2.265637	-2.035485
H	2.060489	4.194553	-3.590459
H	3.621399	3.419959	-3.877493
H	2.136536	2.721587	-4.532305
H	0.852467	1.500263	-1.176045
H	0.396799	3.043884	-1.895372
H	0.456071	1.607504	-2.890972
H	0.954863	-3.009544	1.379405
H	0.918174	-3.895117	-0.136595
H	-1.897895	-3.269678	1.435392
H	-0.174959	-0.853075	-1.711175
H	-4.468139	-2.439854	0.898027
H	-4.684319	-1.665634	-0.661213
H	-3.508105	-0.924831	2.819399
H	-5.319521	0.624416	-0.731825
H	-3.908285	1.218273	3.962910
H	-5.715401	2.774331	0.408607
H	-5.014016	3.081028	2.761726

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	1.338506
O1	C14	1.426621
O2	C10	1.210788
O3	C17	1.358825
O3	C18	1.354945
C4	C8	1.508519
C4	C6	1.522220
C4	C7	1.509754
C4	C5	1.487324
C5	C9	1.483158
C5	H26	1.086786
C5	C6	1.524681
C6	H27	1.083715
C6	C10	1.469433
C7	H29	1.089780
C7	H30	1.091266
C7	H28	1.091807
C8	H32	1.087444
C8	H31	1.091465
C8	H33	1.091681
C9	H34	1.086024
C9	C11	1.336336
C11	C12	1.497453
C11	C13	1.497489
C12	H36	1.089772
C12	H37	1.092994
C12	H35	1.093061
C13	H39	1.093164
C13	H40	1.093123
C13	H38	1.088970
C14	H42	1.090525
C14	C15	1.490597
C14	H41	1.092038
C15	C17	1.352567
C15	C16	1.431597
C16	H43	1.078807
C16	C18	1.353971
C17	H44	1.078981
C18	C19	1.484808
C19	C20	1.511360
C19	H45	1.091346
C19	H46	1.092489
C20	C21	1.393507
C20	C22	1.390268
C21	C23	1.386301
C21	H47	1.084073
C22	C24	1.390346
C22	H48	1.083570
C23	H49	1.082448
C23	C25	1.390181
C24	C25	1.387216
C24	H50	1.082421
C25	H51	1.082274

Solvation input


CPCM Dielectric	-0.03236350Eh
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	-1079.73903649	Eh
Nuclear Repulsion	2111.73441302	Eh
Electronic Energy	-3191.47344951	Eh
One Electron Energy	-5663.17073998	Eh
Two Electron Energy	2471.69729047	Eh
Potential Energy	-2154.58301783	Eh
Kinetic Energy	1074.84398133	Eh
Virial Ratio	2.00455420
Dispersion correction	-0.023434830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44386	-18.19314	0.25072
y	12.71721	-13.24891	-0.53170
z	-6.76238	6.02878	-0.73360
μ [Debye]			2.38947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73903649	Eh
Final Single Point Energy	-1079.76247132
CPCM Dielectric	-0.0323635	Eh
Nuclear Repulsion	2111.73441302	Eh
Dispersion correction	-0.023434830	Eh

Report data

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