Resmethrin_RR_CONF27_water

Title:	Resmethrin_RR_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416011
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_CONF27_water
O	1.840473	-2.156876	-0.900225
O	2.263005	-1.702266	1.250197
O	-2.525745	-2.352592	-0.761413
C	4.115114	0.563986	0.098279
C	2.764890	1.113066	0.388856
C	2.893734	-0.147960	-0.458873
C	4.966176	1.250154	-0.943158
C	4.924160	-0.046154	1.215847
C	2.220260	2.352429	-0.216916
C	2.330286	-1.394523	0.079524
C	0.929443	2.494318	-0.531506
C	0.381755	3.773061	-1.081940
C	-0.053764	1.372261	-0.340998
C	1.004494	-3.274624	-0.548156
C	-0.396482	-2.820308	-0.338018
C	-0.962846	-2.144546	0.794197
C	-1.395978	-2.912015	-1.245869
C	-2.253561	-1.881336	0.483543
C	-3.341680	-1.168977	1.205227
C	-3.463361	0.278662	0.785814
C	-3.926006	0.620967	-0.483672
C	-3.089627	1.296901	1.657348
C	-4.004206	1.950295	-0.873413
C	-3.169981	2.629037	1.271089
C	-3.624215	2.959962	0.002547
H	2.404947	0.904728	1.394711
H	2.738353	-0.013943	-1.523038
H	5.692856	0.553553	-1.364641
H	5.521832	2.078211	-0.498953
H	4.374416	1.649626	-1.766894
H	5.585225	0.711256	1.641545
H	5.553214	-0.858242	0.846749
H	4.312166	-0.434226	2.026586
H	2.902078	3.184633	-0.367094
H	-0.407422	4.165772	-0.434770
H	1.148246	4.540638	-1.186887
H	-0.077971	3.612633	-2.060398
H	-0.149584	1.093954	0.710740
H	-1.045941	1.643626	-0.700379
H	0.251093	0.470917	-0.877001
H	1.402932	-3.798246	0.320415
H	1.061048	-3.948453	-1.401092
H	-0.474306	-1.888709	1.720386
H	-1.447628	-3.342210	-2.234156
H	-3.128870	-1.221553	2.273277
H	-4.290846	-1.687874	1.047080
H	-4.234379	-0.154324	-1.174662
H	-2.727827	1.046467	2.647604
H	-4.365432	2.198620	-1.863162
H	-2.874622	3.407833	1.962322
H	-3.685707	3.996706	-0.301922

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	1.334544
O1	C14	1.439505
O2	C10	1.212315
O3	C18	1.358706
O3	C17	1.350565
C4	C5	1.486280
C4	C7	1.509876
C4	C8	1.508570
C4	C6	1.519557
C5	C9	1.483106
C5	H26	1.088443
C5	C6	1.524937
C6	C10	1.470124
C6	H27	1.083767
C7	H28	1.091313
C7	H30	1.090091
C7	H29	1.091673
C8	H33	1.087398
C8	H32	1.091526
C8	H31	1.091740
C9	H34	1.086275
C9	C11	1.336154
C11	C13	1.503995
C11	C12	1.496036
C12	H36	1.089815
C12	H35	1.093550
C12	H37	1.092916
C13	H40	1.092089
C13	H39	1.089591
C13	H38	1.092149
C14	H42	1.088459
C14	H41	1.089655
C14	C15	1.487715
C15	C17	1.353365
C15	C16	1.435038
C16	H43	1.077938
C16	C18	1.353414
C17	H44	1.079095
C18	C19	1.487376
C19	C20	1.512075
C19	H45	1.090313
C19	H46	1.093243
C20	C21	1.393846
C20	C22	1.391423
C21	C23	1.387489
C21	H47	1.083345
C22	C24	1.389330
C22	H48	1.083616
C23	C25	1.389650
C23	H49	1.082475
C24	C25	1.387458
C24	H50	1.082388
C25	H51	1.082276

Solvation input


CPCM Dielectric	-0.02728135Eh
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	-1079.73756468	Eh
Nuclear Repulsion	2216.27605139	Eh
Electronic Energy	-3296.01361607	Eh
One Electron Energy	-5872.10787640	Eh
Two Electron Energy	2576.09426033	Eh
Potential Energy	-2154.59310573	Eh
Kinetic Energy	1074.85554105	Eh
Virial Ratio	2.00454203
Dispersion correction	-0.028591298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.08207	-13.36354	-0.28147
y	16.63098	-16.24780	0.38318
z	-1.33544	0.59209	-0.74335
μ [Debye]			2.24286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73756468	Eh
Final Single Point Energy	-1079.76615598
CPCM Dielectric	-0.02728135	Eh
Nuclear Repulsion	2216.27605139	Eh
Dispersion correction	-0.028591298	Eh

Report data

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