Resmethrin_RR_CONF180_water

Title:	Resmethrin_RR_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405067
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_CONF180_water
O	1.471241	-1.809327	-1.072115
O	2.401995	-2.167841	0.928256
O	-1.838304	-2.926512	1.515168
C	1.631552	1.136459	0.065436
C	2.423058	0.918838	-1.190291
C	2.612854	-0.025259	-0.034142
C	2.029456	2.250554	1.000726
C	0.141631	0.893821	0.032086
C	3.546038	1.809800	-1.583910
C	2.160667	-1.429161	-0.002909
C	3.407312	2.926465	-2.302687
C	4.590294	3.762014	-2.684830
C	2.082497	3.433779	-2.782211
C	0.795195	-3.082035	-1.022166
C	-0.442055	-2.958324	-0.209564
C	-1.656798	-2.310992	-0.604013
C	-0.613910	-3.308638	1.086394
C	-2.466426	-2.309825	0.479209
C	-3.783550	-1.671498	0.746107
C	-3.593566	-0.213668	1.095631
C	-3.220670	0.169677	2.381578
C	-3.720062	0.765119	0.114053
C	-2.975600	1.503956	2.677826
C	-3.480161	2.100759	0.408770
C	-3.102745	2.474169	1.691612
H	1.834456	0.529479	-2.016026
H	3.515417	0.117487	0.551586
H	1.665804	2.051821	2.010790
H	1.592677	3.196859	0.673784
H	3.109311	2.384956	1.055953
H	-0.375185	1.836549	-0.159057
H	-0.220558	0.510592	0.988942
H	-0.161781	0.198033	-0.747465
H	4.542568	1.519851	-1.262747
H	4.489355	4.781250	-2.303296
H	5.524562	3.349503	-2.304442
H	4.676116	3.846712	-3.771179
H	1.243682	2.820178	-2.456949
H	1.909919	4.451925	-2.423972
H	2.058045	3.485253	-3.873979
H	1.458829	-3.859748	-0.644649
H	0.564682	-3.309303	-2.060994
H	-1.883610	-1.881446	-1.567649
H	0.010531	-3.822886	1.799914
H	-4.298907	-2.196864	1.552482
H	-4.406067	-1.760158	-0.144956
H	-3.120283	-0.579267	3.158570
H	-4.009295	0.479588	-0.890659
H	-2.685559	1.786614	3.681766
H	-3.586558	2.849301	-0.366006
H	-2.911707	3.514131	1.922546

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	1.441984
O1	C10	1.327794
O2	C10	1.212830
O3	C17	1.352408
O3	C18	1.359430
C4	C6	1.523961
C4	C5	1.500230
C4	C7	1.508079
C4	C8	1.509917
C5	C9	1.486551
C5	H26	1.086228
C5	C6	1.504667
C6	H27	1.085391
C6	C10	1.475259
C7	H28	1.091772
C7	H30	1.089587
C7	H29	1.092319
C8	H31	1.091957
C8	H33	1.088062
C8	H32	1.092529
C9	H34	1.086411
C9	C11	1.335225
C11	C13	1.497480
C11	C12	1.497872
C12	H36	1.089824
C12	H37	1.093020
C12	H35	1.092977
C13	H40	1.093254
C13	H38	1.088996
C13	H39	1.093041
C14	H42	1.088095
C14	H41	1.089847
C14	C15	1.485400
C15	C17	1.353426
C15	C16	1.431862
C16	H43	1.079142
C16	C18	1.352357
C17	H44	1.078651
C18	C19	1.487787
C19	H46	1.090588
C19	C20	1.511135
C19	H45	1.091716
C20	C21	1.392718
C20	C22	1.391948
C21	C23	1.388569
C21	H47	1.083841
C22	C24	1.388649
C22	H48	1.083803
C23	C25	1.389279
C23	H49	1.082550
C24	C25	1.388366
C24	H50	1.082549
C25	H51	1.082288

Solvation input


CPCM Dielectric	-0.03077477Eh
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	-1079.73696759	Eh
Nuclear Repulsion	2194.70615561	Eh
Electronic Energy	-3274.44312320	Eh
One Electron Energy	-5828.73142625	Eh
Two Electron Energy	2554.28830306	Eh
Potential Energy	-2154.59480919	Eh
Kinetic Energy	1074.85784161	Eh
Virial Ratio	2.00453932
Dispersion correction	-0.027694998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.94996	-10.82652	-0.87656
y	24.70473	-23.62709	1.07764
z	-9.31694	8.03225	-1.28470
μ [Debye]			4.80938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73696759	Eh
Final Single Point Energy	-1079.76466258
CPCM Dielectric	-0.03077477	Eh
Nuclear Repulsion	2194.70615561	Eh
Dispersion correction	-0.027694998	Eh

Report data

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