Resmethrin_RS_CONF11_water

Title:	Resmethrin_RS_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444893
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_CONF11_water
O	2.177152	2.009674	-0.001465
O	1.826256	0.281501	1.375962
O	-1.995219	3.361586	-0.779759
C	4.240424	-1.026427	-0.123332
C	3.014163	-1.445866	-0.854212
C	3.242176	0.037382	-0.545146
C	4.435065	-1.387500	1.328423
C	5.538086	-1.007642	-0.897049
C	1.941967	-2.240096	-0.206221
C	2.354454	0.743286	0.389106
C	0.658640	-2.245790	-0.574189
C	-0.341196	-3.118533	0.119394
C	0.111880	-1.393046	-1.677227
C	1.281344	2.845242	0.748400
C	-0.104154	2.762254	0.216382
C	-1.027324	1.662750	0.264460
C	-0.750160	3.756841	-0.432225
C	-2.156322	2.080615	-0.355127
C	-3.474238	1.456314	-0.653436
C	-3.618982	0.069119	-0.090005
C	-3.674452	-0.137402	1.287249
C	-3.736958	-1.029847	-0.935243
C	-3.847705	-1.412793	1.805222
C	-3.919309	-2.307459	-0.420191
C	-3.975614	-2.502385	0.952087
H	3.153360	-1.654570	-1.911657
H	3.547927	0.639157	-1.392758
H	5.061026	-0.644455	1.825846
H	3.512750	-1.477067	1.895123
H	4.952674	-2.346310	1.395218
H	6.235130	-0.280675	-0.475849
H	6.017715	-1.987583	-0.858904
H	5.383750	-0.753439	-1.946404
H	2.243014	-2.891294	0.609400
H	-0.884149	-3.744933	-0.592993
H	-1.092093	-2.511549	0.632171
H	0.126030	-3.770944	0.857065
H	-0.119319	-2.002241	-2.557188
H	0.796188	-0.605290	-1.991419
H	-0.829498	-0.924912	-1.376958
H	1.665349	3.856969	0.627788
H	1.323851	2.597329	1.809150
H	-0.866795	0.693482	0.708548
H	-0.462819	4.762600	-0.697486
H	-3.624612	1.427498	-1.736413
H	-4.268172	2.097147	-0.255815
H	-3.589039	0.707597	1.960391
H	-3.695627	-0.884397	-2.008165
H	-3.891493	-1.555857	2.877227
H	-4.015099	-3.149278	-1.093691
H	-4.117707	-3.496275	1.356150

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	1.337057
O1	C14	1.436295
O2	C10	1.210836
O3	C17	1.351732
O3	C18	1.359100
C4	C8	1.510933
C4	C7	1.508593
C4	C5	1.487895
C4	C6	1.518590
C5	H26	1.086795
C5	C9	1.483340
C5	C6	1.532167
C6	C10	1.469414
C6	H27	1.083542
C7	H29	1.086203
C7	H30	1.091649
C7	H28	1.091500
C8	H31	1.091678
C8	H33	1.090681
C8	H32	1.091688
C9	C11	1.335051
C9	H34	1.086244
C11	C13	1.497602
C11	C12	1.497468
C12	H36	1.093259
C12	H35	1.093010
C12	H37	1.089999
C13	H39	1.089749
C13	H40	1.093391
C13	H38	1.094944
C14	C15	1.486450
C14	H41	1.088852
C14	H42	1.090164
C15	C16	1.436476
C15	C17	1.351746
C16	H43	1.078176
C16	C18	1.353933
C17	H44	1.079110
C18	C19	1.488503
C19	H46	1.095035
C19	H45	1.093747
C19	C20	1.504232
C20	C21	1.393756
C20	C22	1.391428
C21	H47	1.083715
C21	C23	1.387420
C22	H48	1.083525
C22	C24	1.389541
C23	H49	1.082395
C23	C25	1.389752
C24	H50	1.082330
C24	C25	1.387196
C25	H51	1.082254

Solvation input


CPCM Dielectric	-0.02964456Eh
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	-1079.73739665	Eh
Nuclear Repulsion	2214.46368354	Eh
Electronic Energy	-3294.20108020	Eh
One Electron Energy	-5868.86413040	Eh
Two Electron Energy	2574.66305021	Eh
Potential Energy	-2154.58635858	Eh
Kinetic Energy	1074.84896193	Eh
Virial Ratio	2.00454802
Dispersion correction	-0.028360258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.88389	-11.73325	0.15064
y	-16.87083	17.06674	0.19591
z	-2.13846	1.27085	-0.86761
μ [Debye]			2.29301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73739665	Eh
Final Single Point Energy	-1079.76575691
CPCM Dielectric	-0.02964456	Eh
Nuclear Repulsion	2214.46368354	Eh
Dispersion correction	-0.028360258	Eh

Report data

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