Resmethrin_RS_CONF80_water

Title:	Resmethrin_RS_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404762
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_RS_CONF80_water
O	2.139795	2.078320	-0.299944
O	2.203987	0.673131	1.436850
O	-1.813230	0.774006	-1.532233
C	4.922701	-0.311892	0.325545
C	3.904799	-1.037505	-0.481194
C	3.817014	0.491006	-0.328877
C	4.999044	-0.486720	1.822363
C	6.283242	-0.118048	-0.304050
C	2.887368	-1.936992	0.112526
C	2.667207	1.060640	0.387504
C	1.715734	-2.207340	-0.469431
C	0.724001	-3.138043	0.155522
C	1.308980	-1.569124	-1.768185
C	0.874472	2.606970	0.136162
C	-0.246812	1.715891	-0.269435
C	-0.828372	0.618061	0.445908
C	-0.886258	1.753739	-1.462661
C	-1.771493	0.082825	-0.363582
C	-2.751747	-1.019737	-0.183214
C	-4.120808	-0.490823	0.171993
C	-5.008602	-0.080222	-0.818625
C	-4.496952	-0.362737	1.506223
C	-6.245786	0.452576	-0.481651
C	-5.733919	0.167501	1.845963
C	-6.611524	0.580099	0.852003
H	4.217162	-1.315597	-1.485176
H	4.107070	1.053052	-1.208749
H	4.050075	-0.721414	2.294458
H	5.689410	-1.299562	2.054420
H	5.390158	0.416727	2.293230
H	6.918673	-0.984659	-0.112739
H	6.217627	0.014030	-1.384556
H	6.783719	0.759018	0.110295
H	3.123279	-2.408674	1.061518
H	0.492774	-3.972794	-0.510876
H	-0.223101	-2.625289	0.344770
H	1.081053	-3.546985	1.100450
H	2.091229	-1.645729	-2.525987
H	1.100784	-0.502998	-1.642993
H	0.408266	-2.028037	-2.175811
H	0.795987	3.570383	-0.363268
H	0.879844	2.785794	1.211197
H	-0.583572	0.279405	1.439735
H	-0.787996	2.397172	-2.323433
H	-2.385763	-1.667016	0.614530
H	-2.802403	-1.627328	-1.090017
H	-4.734246	-0.181335	-1.862016
H	-3.815329	-0.682216	2.285857
H	-6.925764	0.767775	-1.262539
H	-6.012394	0.257714	2.888085
H	-7.575750	0.995371	1.114814

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	1.438993
O1	C10	1.336571
O2	C10	1.210728
O3	C18	1.358388
O3	C17	1.350553
C4	C7	1.508926
C4	C6	1.515077
C4	C8	1.511634
C4	C5	1.487772
C5	H26	1.087605
C5	C9	1.482142
C5	C6	1.538588
C6	H27	1.083606
C6	C10	1.469606
C7	H30	1.091285
C7	H28	1.085586
C7	H29	1.091406
C8	H32	1.090524
C8	H33	1.091514
C8	H31	1.091507
C9	H34	1.085690
C9	C11	1.335847
C11	C13	1.503173
C11	C12	1.496766
C12	H36	1.093496
C12	H35	1.092868
C12	H37	1.089775
C13	H38	1.091808
C13	H39	1.093455
C13	H40	1.089975
C14	H41	1.088005
C14	H42	1.089820
C14	C15	1.488559
C15	C16	1.433582
C15	C17	1.354294
C16	C18	1.353229
C16	H43	1.078103
C17	H44	1.079162
C18	C19	1.486295
C19	H46	1.092714
C19	H45	1.090555
C19	C20	1.510050
C20	C22	1.392142
C20	C21	1.392155
C21	H47	1.083587
C21	C23	1.388542
C22	H48	1.083746
C22	C24	1.388043
C23	H49	1.082362
C23	C25	1.388762
C24	H50	1.082453
C24	C25	1.388663
C25	H51	1.082244

Solvation input


CPCM Dielectric	-0.03100541Eh
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	-1079.73614884	Eh
Nuclear Repulsion	2174.77767790	Eh
Electronic Energy	-3254.51382674	Eh
One Electron Energy	-5789.32053865	Eh
Two Electron Energy	2534.80671191	Eh
Potential Energy	-2154.59410440	Eh
Kinetic Energy	1074.85795556	Eh
Virial Ratio	2.00453845
Dispersion correction	-0.027291220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24658	-16.05660	0.18998
y	-11.52896	11.53003	0.00107
z	0.47906	-1.35639	-0.87733
μ [Debye]			2.28169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73614884	Eh
Final Single Point Energy	-1079.76344006
CPCM Dielectric	-0.03100541	Eh
Nuclear Repulsion	2174.7776779	Eh
Dispersion correction	-0.027291220	Eh

Report data

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