Resmethrin_RR_CONF2_water

Title:	Resmethrin_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405064
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_CONF2_water
O	1.913309	-2.246366	-0.797454
O	1.911854	-1.694941	1.370463
O	-2.302004	-2.032771	-1.054142
C	3.534680	0.830762	0.516524
C	2.086484	1.145306	0.367515
C	2.652752	-0.118547	-0.272609
C	4.529846	1.599868	-0.319972
C	4.079926	0.457610	1.873299
C	1.587728	2.250955	-0.490372
C	2.148307	-1.410191	0.216546
C	0.555815	2.163739	-1.334613
C	0.118937	3.337134	-2.156045
C	-0.238139	0.909552	-1.542594
C	1.055900	-3.381943	-0.554397
C	-0.352555	-2.912806	-0.449870
C	-1.061266	-2.493641	0.723375
C	-1.161091	-2.610930	-1.493371
C	-2.230280	-1.959352	0.301928
C	-3.305561	-1.219080	1.010208
C	-3.081026	0.273109	0.902066
C	-3.866491	1.061623	0.069581
C	-2.037649	0.872531	1.606051
C	-3.617402	2.424066	-0.057350
C	-1.786740	2.230296	1.482473
C	-2.576588	3.012119	0.646637
H	1.491245	0.948960	1.257990
H	2.778778	-0.068717	-1.347881
H	4.790931	2.542538	0.165174
H	4.150974	1.831097	-1.315621
H	5.450113	1.025699	-0.441098
H	4.910001	-0.245667	1.782655
H	3.335490	0.020020	2.533614
H	4.464201	1.353885	2.364854
H	2.101815	3.204129	-0.396918
H	0.141127	3.096951	-3.222265
H	-0.914088	3.610331	-1.924174
H	0.746007	4.213468	-1.993854
H	-1.304641	1.137593	-1.601009
H	0.028047	0.433446	-2.490646
H	-0.097204	0.178478	-0.749801
H	1.375917	-3.933402	0.329488
H	1.197711	-4.022693	-1.422560
H	-0.735811	-2.568801	1.748568
H	-1.062995	-2.742878	-2.560026
H	-3.292710	-1.523660	2.057941
H	-4.286865	-1.483326	0.610555
H	-4.680053	0.610322	-0.485836
H	-1.410816	0.269692	2.253654
H	-4.237625	3.024767	-0.710216
H	-0.972149	2.679075	2.036591
H	-2.380704	4.071898	0.546955

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	1.335144
O1	C14	1.443524
O2	C10	1.211824
O3	C18	1.359949
O3	C17	1.352358
C4	C8	1.509097
C4	C6	1.517141
C4	C5	1.489434
C4	C7	1.510498
C5	H26	1.088948
C5	C9	1.485661
C5	C6	1.525694
C6	C10	1.470402
C6	H27	1.083778
C7	H30	1.091436
C7	H28	1.091860
C7	H29	1.090104
C8	H31	1.091714
C8	H32	1.087054
C8	H33	1.092063
C9	C11	1.336111
C9	H34	1.086996
C11	C12	1.497487
C11	C13	1.498868
C12	H37	1.089717
C12	H35	1.093163
C12	H36	1.093408
C13	H39	1.093771
C13	H38	1.092173
C13	H40	1.087590
C14	H41	1.089849
C14	H42	1.088291
C14	C15	1.488207
C15	C17	1.354162
C15	C16	1.433344
C16	H43	1.078235
C16	C18	1.352655
C17	H44	1.079253
C18	C19	1.485225
C19	C20	1.512858
C19	H46	1.092019
C19	H45	1.091182
C20	C21	1.389871
C20	C22	1.394108
C21	C23	1.390830
C21	H47	1.083533
C22	C24	1.386273
C22	H48	1.084308
C23	H49	1.082475
C23	C25	1.387335
C24	H50	1.082593
C24	C25	1.390586
C25	H51	1.082330

Solvation input


CPCM Dielectric	-0.02776515Eh
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	-1079.73732139	Eh
Nuclear Repulsion	2284.99478988	Eh
Electronic Energy	-3364.73211126	Eh
One Electron Energy	-6009.77258845	Eh
Two Electron Energy	2645.04047718	Eh
Potential Energy	-2154.58521635	Eh
Kinetic Energy	1074.84789496	Eh
Virial Ratio	2.00454895
Dispersion correction	-0.031520387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86092	-11.02067	-0.15976
y	16.49422	-16.14538	0.34884
z	-2.93116	2.03931	-0.89185
μ [Debye]			2.46778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73732139	Eh
Final Single Point Energy	-1079.76884177
CPCM Dielectric	-0.02776515	Eh
Nuclear Repulsion	2284.99478988	Eh
Dispersion correction	-0.031520387	Eh

Report data

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