Resmethrin_RR_CONF129_water

Title:	Resmethrin_RR_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445189
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_CONF129_water
O	1.651570	-1.744753	-0.635221
O	1.888601	-1.622830	1.585813
O	-2.562108	-2.283335	-0.697932
C	1.200013	1.339954	-0.090837
C	2.342671	1.034651	-1.019649
C	2.259702	0.327124	0.313275
C	1.179279	2.631019	0.690313
C	-0.182582	0.873895	-0.483462
C	3.450895	1.982534	-1.250651
C	1.923042	-1.099072	0.492681
C	3.976892	2.310616	-2.435229
C	5.123005	3.272434	-2.526756
C	3.516014	1.761083	-3.752324
C	1.005643	-3.034004	-0.558706
C	-0.446357	-2.835577	-0.311690
C	-1.109722	-2.624430	0.940245
C	-1.383075	-2.619175	-1.265187
C	-2.385371	-2.280623	0.649142
C	-3.497210	-1.761795	1.488588
C	-3.403361	-0.254955	1.563865
C	-2.692077	0.351468	2.595632
C	-3.942585	0.544335	0.559646
C	-2.519094	1.728722	2.623750
C	-3.769663	1.922163	0.584399
C	-3.055469	2.518602	1.615162
H	2.060464	0.433030	-1.875777
H	2.934819	0.681055	1.085663
H	0.803502	3.447005	0.069567
H	2.160485	2.919392	1.064822
H	0.512419	2.540227	1.550560
H	-0.729233	1.699806	-0.942314
H	-0.751790	0.550296	0.390819
H	-0.170642	0.058115	-1.203891
H	3.879366	2.441625	-0.364144
H	5.465161	3.601992	-1.545956
H	5.972593	2.821394	-3.046406
H	4.845864	4.158235	-3.104204
H	2.531251	1.300223	-3.714854
H	3.480838	2.551217	-4.504632
H	4.218504	1.012083	-4.126508
H	1.477859	-3.660078	0.197529
H	1.180358	-3.487444	-1.532261
H	-0.685093	-2.698328	1.928408
H	-1.352933	-2.663504	-2.342950
H	-3.411106	-2.192841	2.486545
H	-4.462647	-2.070048	1.082080
H	-2.263310	-0.260960	3.380370
H	-4.501469	0.088592	-0.249210
H	-1.964268	2.184829	3.433652
H	-4.194057	2.530839	-0.203706
H	-2.919605	3.592071	1.633601

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	1.444038
O1	C10	1.327691
O2	C10	1.212620
O3	C18	1.358621
O3	C17	1.350809
C4	C7	1.509130
C4	C6	1.520550
C4	C5	1.503851
C4	C8	1.510938
C5	H26	1.083764
C5	C6	1.511345
C5	C9	1.476484
C6	C10	1.476334
C6	H27	1.085188
C7	H30	1.092232
C7	H29	1.089119
C7	H28	1.091956
C8	H33	1.088420
C8	H32	1.092283
C8	H31	1.091559
C9	H34	1.086392
C9	C11	1.336988
C11	C13	1.499711
C11	C12	1.499015
C12	H35	1.089793
C12	H37	1.093113
C12	H36	1.093285
C13	H39	1.091566
C13	H38	1.087913
C13	H40	1.092935
C14	H41	1.089426
C14	H42	1.088091
C14	C15	1.486168
C15	C16	1.432472
C15	C17	1.354041
C16	C18	1.352858
C16	H43	1.078071
C17	H44	1.079095
C18	C19	1.486620
C19	H46	1.091942
C19	C20	1.511635
C19	H45	1.090474
C20	C21	1.392199
C20	C22	1.392150
C21	C23	1.388360
C21	H47	1.083846
C22	C24	1.388857
C22	H48	1.083652
C23	H49	1.082500
C23	C25	1.388833
C24	C25	1.388627
C24	H50	1.082454
C25	H51	1.082190

Solvation input


CPCM Dielectric	-0.03077592Eh
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	-1079.73679863	Eh
Nuclear Repulsion	2212.51556715	Eh
Electronic Energy	-3292.25236578	Eh
One Electron Energy	-5864.44019583	Eh
Two Electron Energy	2572.18783006	Eh
Potential Energy	-2154.59605198	Eh
Kinetic Energy	1074.85925335	Eh
Virial Ratio	2.00453785
Dispersion correction	-0.028212875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.19122	-13.53017	-0.33895
y	19.83791	-19.34675	0.49117
z	-9.70043	8.54731	-1.15312
μ [Debye]			3.30025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73679863	Eh
Final Single Point Energy	-1079.76501151
CPCM Dielectric	-0.03077592	Eh
Nuclear Repulsion	2212.51556715	Eh
Dispersion correction	-0.028212875	Eh

Report data

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