Resmethrin_RR_CONF17_water

Title:	Resmethrin_RR_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445177
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_CONF17_water
O	1.956395	-2.218850	-0.752092
O	2.105445	-1.633553	1.402044
O	-2.323891	-2.061232	-0.910203
C	3.953756	0.687714	0.337049
C	2.544803	1.154702	0.431788
C	2.855796	-0.137150	-0.311797
C	4.878986	1.374015	-0.639350
C	4.658148	0.198215	1.577907
C	2.003595	2.315742	-0.317801
C	2.296605	-1.383502	0.231449
C	0.804083	2.315890	-0.906450
C	0.284576	3.514666	-1.636824
C	-0.093104	1.109566	-0.902559
C	1.074303	-3.315062	-0.444051
C	-0.323104	-2.818584	-0.315053
C	-1.007738	-2.338389	0.850196
C	-1.176402	-2.620391	-1.347494
C	-2.214981	-1.889826	0.433616
C	-3.346233	-1.219869	1.127109
C	-3.405542	0.251618	0.790328
C	-2.785660	1.186947	1.613938
C	-4.035165	0.692466	-0.370808
C	-2.793216	2.536103	1.286957
C	-4.041429	2.040845	-0.702609
C	-3.419521	2.967085	0.124754
H	2.084703	0.983054	1.403108
H	2.820626	-0.073123	-1.393000
H	5.324648	2.261620	-0.186198
H	4.366294	1.686758	-1.549049
H	5.693289	0.708220	-0.930295
H	5.209466	1.022988	2.033346
H	5.380729	-0.582797	1.334743
H	3.977948	-0.192920	2.330828
H	2.616900	3.211554	-0.361716
H	0.039335	3.264980	-2.672308
H	-0.641393	3.875244	-1.180784
H	1.001437	4.335485	-1.645902
H	-1.132472	1.391118	-1.075545
H	0.183454	0.415592	-1.701652
H	-0.047934	0.555857	0.035302
H	1.407819	-3.849168	0.444990
H	1.166552	-3.986204	-1.295416
H	-0.646082	-2.327823	1.865912
H	-1.102646	-2.828769	-2.403930
H	-3.207887	-1.352021	2.200457
H	-4.289461	-1.704880	0.862573
H	-2.291218	0.854585	2.519210
H	-4.530179	-0.020526	-1.019514
H	-2.309659	3.250810	1.940315
H	-4.535762	2.368978	-1.608029
H	-3.427408	4.018376	-0.132284

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	1.334504
O1	C14	1.440367
O2	C10	1.212172
O3	C17	1.349301
O3	C18	1.359077
C4	C5	1.487347
C4	C7	1.510104
C4	C8	1.508478
C4	C6	1.518854
C5	C9	1.484185
C5	H26	1.088401
C5	C6	1.522668
C6	C10	1.470103
C6	H27	1.083668
C7	H29	1.090052
C7	H30	1.091339
C7	H28	1.091698
C8	H33	1.087451
C8	H32	1.091436
C8	H31	1.091617
C9	H34	1.086531
C9	C11	1.336165
C11	C12	1.496796
C11	C13	1.503389
C12	H35	1.093029
C12	H37	1.089824
C12	H36	1.093347
C13	H40	1.090054
C13	H38	1.090634
C13	H39	1.093908
C14	H42	1.088009
C14	H41	1.089448
C14	C15	1.488582
C15	C17	1.354006
C15	C16	1.434265
C16	H43	1.078233
C16	C18	1.353582
C17	H44	1.079314
C18	C19	1.486441
C19	C20	1.510700
C19	H45	1.090266
C19	H46	1.093112
C20	C21	1.391915
C20	C22	1.392483
C21	H47	1.083723
C21	C23	1.388235
C22	C24	1.388617
C22	H48	1.083612
C23	C25	1.388783
C23	H49	1.082363
C24	H50	1.082507
C24	C25	1.388964
C25	H51	1.082286

Solvation input


CPCM Dielectric	-0.02772381Eh
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	-1079.73800326	Eh
Nuclear Repulsion	2239.25779093	Eh
Electronic Energy	-3318.99579419	Eh
One Electron Energy	-5918.23338716	Eh
Two Electron Energy	2599.23759297	Eh
Potential Energy	-2154.59681318	Eh
Kinetic Energy	1074.85880992	Eh
Virial Ratio	2.00453938
Dispersion correction	-0.029436895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.21533	-12.43438	-0.21906
y	15.96042	-15.68122	0.27920
z	-2.38340	1.52244	-0.86096
μ [Debye]			2.36700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73800326	Eh
Final Single Point Energy	-1079.76744016
CPCM Dielectric	-0.02772381	Eh
Nuclear Repulsion	2239.25779093	Eh
Dispersion correction	-0.029436895	Eh

Report data

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