Resmethrin_RR_CONF314_water

Title:	Resmethrin_RR_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445154
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_CONF314_water
O	1.175359	-1.385013	-1.272774
O	2.195725	-1.832335	0.663033
O	-1.940791	-2.967449	1.359078
C	1.269630	1.525678	-0.065710
C	2.097172	1.358800	-1.294343
C	2.271879	0.379214	-0.150212
C	1.618324	2.607723	0.927731
C	-0.214609	1.261738	-0.147339
C	3.204145	2.283308	-1.651717
C	1.882669	-1.041478	-0.202277
C	4.228177	1.962369	-2.446864
C	5.289266	2.958698	-2.799801
C	4.402123	0.603057	-3.052090
C	0.568599	-2.692724	-1.291375
C	-0.625638	-2.703329	-0.408524
C	-1.849812	-1.993849	-0.627864
C	-0.741228	-3.272610	0.813353
C	-2.606695	-2.175357	0.477959
C	-3.892175	-1.572476	0.921710
C	-3.653958	-0.167635	1.425579
C	-3.971074	0.929174	0.630549
C	-3.047699	0.050879	2.660986
C	-3.688302	2.220601	1.057576
C	-2.762000	1.339812	3.088567
C	-3.079375	2.429671	2.286878
H	1.552879	0.955435	-2.143472
H	3.151681	0.526529	0.466479
H	1.220821	2.359407	1.913549
H	1.178887	3.561450	0.628031
H	2.693340	2.752990	1.033256
H	-0.597127	0.856428	0.792183
H	-0.483860	0.575947	-0.947398
H	-0.739445	2.200028	-0.337834
H	3.152936	3.293619	-1.255824
H	5.355223	3.094235	-3.882343
H	5.105167	3.933431	-2.348334
H	6.273529	2.613868	-2.472613
H	4.325375	0.653550	-4.141935
H	5.398248	0.209296	-2.833040
H	3.670312	-0.122703	-2.699462
H	1.289093	-3.460925	-1.010514
H	0.295050	-2.848811	-2.332982
H	-2.116488	-1.401266	-1.489326
H	-0.089276	-3.903025	1.397492
H	-4.345888	-2.190433	1.699225
H	-4.588379	-1.550346	0.082494
H	-4.442620	0.771978	-0.332363
H	-2.794744	-0.791518	3.294132
H	-3.942884	3.062579	0.426805
H	-2.290856	1.494192	4.050830
H	-2.856119	3.434706	2.620381

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	1.328257
O1	C14	1.441739
O2	C10	1.213351
O3	C18	1.359121
O3	C17	1.352734
C4	C5	1.490709
C4	C7	1.509746
C4	C6	1.525131
C4	C8	1.509733
C5	C9	1.485874
C5	H26	1.086268
C5	C6	1.516294
C6	H27	1.084463
C6	C10	1.473961
C7	H30	1.089907
C7	H29	1.092026
C7	H28	1.091562
C8	H31	1.092382
C8	H33	1.091847
C8	H32	1.087612
C9	H34	1.086316
C9	C11	1.335628
C11	C12	1.497714
C11	C13	1.498094
C12	H35	1.092986
C12	H37	1.093039
C12	H36	1.089871
C13	H38	1.093710
C13	H39	1.093296
C13	H40	1.089322
C14	H42	1.088181
C14	H41	1.090013
C14	C15	1.485174
C15	C16	1.431808
C15	C17	1.352932
C16	C18	1.352280
C16	H43	1.079068
C17	H44	1.078741
C18	C19	1.487562
C19	C20	1.511360
C19	H45	1.091905
C19	H46	1.090630
C20	C22	1.393388
C20	C21	1.391267
C21	H47	1.083635
C21	C23	1.389279
C22	C24	1.387731
C22	H48	1.083740
C23	C25	1.387691
C23	H49	1.082410
C24	H50	1.082479
C24	C25	1.389685
C25	H51	1.082203

Solvation input


CPCM Dielectric	-0.03082377Eh
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	-1079.73633565	Eh
Nuclear Repulsion	2194.01182524	Eh
Electronic Energy	-3273.74816089	Eh
One Electron Energy	-5827.43492099	Eh
Two Electron Energy	2553.68676011	Eh
Potential Energy	-2154.59316792	Eh
Kinetic Energy	1074.85683227	Eh
Virial Ratio	2.00453968
Dispersion correction	-0.027516203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.53661	-15.19573	-0.65912
y	18.97478	-18.13552	0.83926
z	-9.48744	8.24308	-1.24437
μ [Debye]			4.16672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73633565	Eh
Final Single Point Energy	-1079.76385185
CPCM Dielectric	-0.03082377	Eh
Nuclear Repulsion	2194.01182524	Eh
Dispersion correction	-0.027516203	Eh

Report data

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