Resmethrin_RR_CONF126_water

Title:	Resmethrin_RR_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416043
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_CONF126_water
O	1.640716	-1.754229	-0.635354
O	1.893318	-1.630163	1.583848
O	-2.577073	-2.299558	-0.695930
C	1.200515	1.329374	-0.101866
C	2.345935	1.023706	-1.027006
C	2.259571	0.317402	0.306966
C	1.175949	2.620567	0.679355
C	-0.181411	0.864042	-0.497616
C	3.449801	1.977423	-1.253972
C	1.921028	-1.107754	0.489753
C	3.995010	2.305097	-2.430354
C	5.118978	3.294987	-2.502930
C	3.576037	1.749686	-3.757151
C	0.992786	-3.042176	-0.553204
C	-0.458897	-2.840588	-0.306148
C	-1.120644	-2.614235	0.944078
C	-1.397535	-2.638582	-1.260870
C	-2.397719	-2.277779	0.650556
C	-3.510215	-1.752221	1.485166
C	-3.407586	-0.246122	1.561819
C	-2.696077	0.355416	2.596256
C	-3.939575	0.557061	0.556880
C	-2.515663	1.731667	2.626126
C	-3.759102	1.933908	0.583327
C	-3.044121	2.525423	1.616397
H	2.065110	0.422008	-1.883426
H	2.932357	0.673273	1.080452
H	2.154679	2.908938	1.060059
H	0.504178	2.529200	1.535685
H	0.803593	3.436800	0.056880
H	-0.169323	0.046765	-1.216228
H	-0.725203	1.690052	-0.959666
H	-0.753524	0.543753	0.375983
H	3.854488	2.453734	-0.365309
H	6.001253	2.853036	-2.973562
H	4.842786	4.156550	-3.116328
H	5.410508	3.661636	-1.518904
H	4.400872	1.201533	-4.220625
H	2.720045	1.079871	-3.707248
H	3.321865	2.559245	-4.446132
H	1.464649	-3.665861	0.205181
H	1.165656	-3.499883	-1.525082
H	-0.694376	-2.673860	1.932524
H	-1.370094	-2.697903	-2.337963
H	-3.432925	-2.184199	2.483402
H	-4.475144	-2.054107	1.072921
H	-2.273212	-0.259897	3.381945
H	-4.498385	0.104979	-0.254102
H	-1.960533	2.183896	3.438002
H	-4.177680	2.545575	-0.205573
H	-2.902240	3.598091	1.636296

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	1.444081
O1	C10	1.327543
O2	C10	1.212734
O3	C18	1.358553
O3	C17	1.351075
C4	C7	1.509334
C4	C6	1.520799
C4	C5	1.503763
C4	C8	1.510917
C5	H26	1.083678
C5	C6	1.511888
C5	C9	1.476350
C6	C10	1.476175
C6	H27	1.085157
C7	H29	1.092211
C7	H28	1.089039
C7	H30	1.091953
C8	H31	1.088343
C8	H33	1.092279
C8	H32	1.091555
C9	H34	1.086446
C9	C11	1.337347
C11	C13	1.498136
C11	C12	1.499484
C12	H37	1.089830
C12	H36	1.093083
C12	H35	1.093263
C13	H40	1.093016
C13	H38	1.093450
C13	H39	1.088055
C14	H41	1.089397
C14	H42	1.088084
C14	C15	1.486290
C15	C16	1.432554
C15	C17	1.354010
C16	C18	1.352878
C16	H43	1.078093
C17	H44	1.079074
C18	C19	1.486752
C19	H46	1.091865
C19	C20	1.511537
C19	H45	1.090437
C20	C21	1.392176
C20	C22	1.392127
C21	C23	1.388347
C21	H47	1.083851
C22	C24	1.388876
C22	H48	1.083669
C23	H49	1.082508
C23	C25	1.388837
C24	C25	1.388640
C24	H50	1.082454
C25	H51	1.082194

Solvation input


CPCM Dielectric	-0.03083245Eh
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	-1079.73709582	Eh
Nuclear Repulsion	2211.29345223	Eh
Electronic Energy	-3291.03054806	Eh
One Electron Energy	-5861.98032512	Eh
Two Electron Energy	2570.94977707	Eh
Potential Energy	-2154.59105602	Eh
Kinetic Energy	1074.85396020	Eh
Virial Ratio	2.00454307
Dispersion correction	-0.028161758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.28068	-13.63488	-0.35420
y	19.92501	-19.41283	0.51218
z	-9.70114	8.54877	-1.15236
μ [Debye]			3.32939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73709582	Eh
Final Single Point Energy	-1079.76525758
CPCM Dielectric	-0.03083245	Eh
Nuclear Repulsion	2211.29345223	Eh
Dispersion correction	-0.028161758	Eh

Report data

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