Resmethrin_RR_CONF39_water

Title:	Resmethrin_RR_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415986
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_CONF39_water
O	1.841973	-2.246729	0.317446
O	1.456401	-1.549392	-1.773830
O	-2.456409	-2.534576	-0.359743
C	1.227174	1.124995	-0.060772
C	2.369596	1.187630	-1.036287
C	2.243037	-0.007113	-0.122346
C	1.246377	1.967592	1.190801
C	-0.166524	0.923312	-0.607497
C	3.521964	2.094885	-0.863850
C	1.821724	-1.319227	-0.643397
C	4.121479	2.814369	-1.818692
C	5.317506	3.661952	-1.501221
C	3.705383	2.847990	-3.257801
C	1.061563	-3.437743	0.100511
C	-0.379279	-3.085947	0.194156
C	-1.057854	-2.593111	1.356533
C	-1.277871	-3.017720	-0.814267
C	-2.311078	-2.268882	0.964835
C	-3.446832	-1.609589	1.661466
C	-3.418222	-0.116164	1.432423
C	-2.757738	0.718517	2.329809
C	-3.992563	0.442985	0.294292
C	-2.675214	2.084943	2.098641
C	-3.910885	1.809436	0.059976
C	-3.251797	2.634970	0.961439
H	2.075107	0.994488	-2.062220
H	2.917119	-0.051344	0.726737
H	0.595113	1.530576	1.950518
H	0.876378	2.973182	0.980825
H	2.240329	2.061279	1.625978
H	-0.186380	0.384544	-1.552631
H	-0.634658	1.894356	-0.779579
H	-0.791184	0.380060	0.105540
H	3.929424	2.159214	0.141181
H	5.600081	3.600828	-0.450428
H	6.180218	3.358136	-2.100104
H	5.131485	4.711846	-1.741580
H	2.772117	2.326482	-3.460687
H	3.586894	3.880419	-3.595686
H	4.478452	2.405965	-3.892374
H	1.364358	-4.113616	0.898106
H	1.307242	-3.906876	-0.852586
H	-0.653656	-2.482930	2.350837
H	-1.228048	-3.276443	-1.860340
H	-3.366178	-1.824164	2.727546
H	-4.395175	-2.030015	1.319569
H	-2.303653	0.295758	3.218427
H	-4.511284	-0.192416	-0.413904
H	-2.161769	2.720271	2.808891
H	-4.364293	2.229863	-0.828460
H	-3.189378	3.699985	0.779668

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	1.440352
O1	C10	1.335623
O2	C10	1.210089
O3	C17	1.352395
O3	C18	1.358757
C4	C7	1.508898
C4	C5	1.503556
C4	C6	1.522313
C4	C8	1.510622
C5	H26	1.084696
C5	C6	1.509542
C5	C9	1.476753
C6	C10	1.473310
C6	H27	1.085028
C7	H28	1.091924
C7	H30	1.089081
C7	H29	1.091879
C8	H32	1.091645
C8	H31	1.088092
C8	H33	1.092586
C9	H34	1.086393
C9	C11	1.337460
C11	C13	1.498433
C11	C12	1.499888
C12	H37	1.093002
C12	H35	1.089840
C12	H36	1.093269
C13	H39	1.092756
C13	H38	1.088172
C13	H40	1.093483
C14	H41	1.088415
C14	H42	1.090338
C14	C15	1.486121
C15	C17	1.352420
C15	C16	1.433343
C16	H43	1.078961
C16	C18	1.352450
C17	H44	1.078744
C18	C19	1.486573
C19	H46	1.092248
C19	H45	1.090447
C19	C20	1.511158
C20	C22	1.392069
C20	C21	1.392204
C21	H47	1.083771
C21	C23	1.388297
C22	C24	1.388799
C22	H48	1.083673
C23	H49	1.082461
C23	C25	1.388599
C24	H50	1.082431
C24	C25	1.388718
C25	H51	1.082217

Solvation input


CPCM Dielectric	-0.03073785Eh
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	-1079.74002808	Eh
Nuclear Repulsion	2200.45446483	Eh
Electronic Energy	-3280.19449291	Eh
One Electron Energy	-5840.60119746	Eh
Two Electron Energy	2560.40670455	Eh
Potential Energy	-2154.59356074	Eh
Kinetic Energy	1074.85353266	Eh
Virial Ratio	2.00454620
Dispersion correction	-0.027711022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.99645	-14.02550	-0.02905
y	21.80727	-21.43385	0.37342
z	-3.01707	4.25739	1.24032
μ [Debye]			3.29325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74002808	Eh
Final Single Point Energy	-1079.7677391
CPCM Dielectric	-0.03073785	Eh
Nuclear Repulsion	2200.45446483	Eh
Dispersion correction	-0.027711022	Eh

Report data

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