Resmethrin_RR_CONF633_water

Title:	Resmethrin_RR_CONF633_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404987
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_CONF633_water
O	1.324172	-1.421011	-1.149316
O	2.161258	-1.659822	0.909678
O	-2.100242	-2.543700	1.350371
C	1.530397	1.604016	-0.271469
C	2.394153	1.252864	-1.437172
C	2.465114	0.405177	-0.183827
C	1.899658	2.775284	0.605134
C	0.038441	1.392086	-0.378268
C	3.575383	2.062666	-1.834345
C	1.975759	-0.980677	-0.077940
C	4.624839	1.581724	-2.506383
C	5.770955	2.459610	-2.905115
C	4.738756	0.148583	-2.928113
C	0.655395	-2.693555	-1.055569
C	-0.614694	-2.552853	-0.298570
C	-1.818577	-1.925581	-0.757405
C	-0.848915	-2.903676	0.986900
C	-2.684839	-1.941987	0.280845
C	-4.038144	-1.362668	0.474764
C	-3.962675	-0.085716	1.279022
C	-3.519881	1.089780	0.676449
C	-4.280325	-0.068225	2.632505
C	-3.401252	2.260450	1.410479
C	-4.161102	1.103050	3.371383
C	-3.721292	2.270015	2.763020
H	1.861517	0.789434	-2.262786
H	3.329565	0.569213	0.450057
H	2.976325	2.874570	0.741955
H	1.451354	2.665016	1.594212
H	1.528517	3.709008	0.177830
H	-0.447033	2.330710	-0.653684
H	-0.383815	1.074447	0.577230
H	-0.236362	0.656044	-1.131301
H	3.564515	3.117604	-1.575648
H	6.706087	2.101660	-2.467083
H	5.915137	2.449620	-3.988581
H	5.625513	3.493779	-2.593770
H	5.729279	-0.247719	-2.692351
H	3.997881	-0.497959	-2.459505
H	4.620512	0.055957	-4.011468
H	1.310994	-3.442949	-0.612541
H	0.467389	-2.978721	-2.088936
H	-2.004007	-1.508827	-1.735201
H	-0.250858	-3.404773	1.731812
H	-4.697182	-2.081305	0.967422
H	-4.461531	-1.161511	-0.510274
H	-3.262041	1.086353	-0.376760
H	-4.626389	-0.975207	3.113881
H	-3.058000	3.165924	0.926599
H	-4.412224	1.102146	4.424233
H	-3.629397	3.182419	3.337701

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	1.440632
O1	C10	1.329025
O2	C10	1.212863
O3	C17	1.351855
O3	C18	1.359301
C4	C5	1.492731
C4	C7	1.508859
C4	C6	1.522692
C4	C8	1.510713
C5	C9	1.486213
C5	H26	1.086327
C5	C6	1.514755
C6	H27	1.084432
C6	C10	1.473524
C7	H28	1.089858
C7	H30	1.091868
C7	H29	1.091518
C8	H32	1.091866
C8	H33	1.088271
C8	H31	1.092041
C9	H34	1.086249
C9	C11	1.335776
C11	C12	1.497749
C11	C13	1.498241
C12	H36	1.093063
C12	H35	1.092919
C12	H37	1.089768
C13	H40	1.093718
C13	H38	1.092600
C13	H39	1.089268
C14	H42	1.088353
C14	H41	1.089805
C14	C15	1.485251
C15	C16	1.432946
C15	C17	1.352911
C16	H43	1.078959
C16	C18	1.352273
C17	H44	1.078733
C18	C19	1.484806
C19	H45	1.092466
C19	H46	1.090881
C19	C20	1.511004
C20	C22	1.390368
C20	C21	1.393180
C21	H47	1.084317
C21	C23	1.386846
C22	C24	1.389978
C22	H48	1.083559
C23	H49	1.082518
C23	C25	1.389922
C24	C25	1.387568
C24	H50	1.082384
C25	H51	1.082213

Solvation input


CPCM Dielectric	-0.03138256Eh
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	-1079.73763219	Eh
Nuclear Repulsion	2162.06751364	Eh
Electronic Energy	-3241.80514582	Eh
One Electron Energy	-5763.43739867	Eh
Two Electron Energy	2521.63225285	Eh
Potential Energy	-2154.60049041	Eh
Kinetic Energy	1074.86285822	Eh
Virial Ratio	2.00453525
Dispersion correction	-0.026234813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59865	-17.08688	-0.48823
y	16.99108	-16.34434	0.64674
z	-10.75396	9.30399	-1.44997
μ [Debye]			4.22203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73763219	Eh
Final Single Point Energy	-1079.763867
CPCM Dielectric	-0.03138256	Eh
Nuclear Repulsion	2162.06751364	Eh
Dispersion correction	-0.026234813	Eh

Report data

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