Resmethrin_RR_CONF719_water

Title:	Resmethrin_RR_CONF719_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409110
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_CONF719_water
O	1.521645	-1.400609	0.806006
O	1.592872	-1.535027	-1.425036
O	-2.782523	-1.462618	-0.593199
C	2.713082	1.400434	-0.952614
C	3.791906	0.482409	-1.444873
C	2.953431	0.061752	-0.267730
C	3.101754	2.621914	-0.157808
C	1.488617	1.613638	-1.806781
C	5.232811	0.771858	-1.233268
C	1.972094	-1.029664	-0.392521
C	6.036916	1.338595	-2.136568
C	7.489015	1.569635	-1.850876
C	5.574578	1.784872	-3.489036
C	0.457631	-2.358726	0.860785
C	-0.827193	-1.759477	0.414453
C	-1.383418	-0.508146	0.835502
C	-1.715077	-2.285630	-0.458008
C	-2.567813	-0.377009	0.193253
C	-3.639412	0.652470	0.256156
C	-4.657672	0.333419	1.325923
C	-5.590499	-0.685173	1.139897
C	-4.655187	1.027187	2.531896
C	-6.495299	-1.006415	2.141281
C	-5.562293	0.709934	3.535054
C	-6.483006	-0.310739	3.344246
H	3.550229	-0.024017	-2.375409
H	3.419839	0.137132	0.709082
H	3.367663	3.441401	-0.829292
H	3.953352	2.442173	0.498147
H	2.268300	2.959282	0.461355
H	0.603159	1.783972	-1.189498
H	1.277955	0.781015	-2.475184
H	1.629225	2.499920	-2.428774
H	5.652778	0.494560	-0.270532
H	7.740147	2.630345	-1.930744
H	7.771509	1.228993	-0.855005
H	8.118976	1.049150	-2.577026
H	5.822484	2.837105	-3.648750
H	6.084576	1.226805	-4.278660
H	4.501836	1.670802	-3.637193
H	0.410374	-2.644260	1.911301
H	0.701302	-3.253038	0.284080
H	-0.958327	0.198216	1.531616
H	-1.722435	-3.194480	-1.039172
H	-4.127340	0.737536	-0.717655
H	-3.178076	1.618173	0.465193
H	-5.611999	-1.231861	0.204564
H	-3.938016	1.824242	2.688775
H	-7.212601	-1.801258	1.982029
H	-5.547938	1.261327	4.466435
H	-7.188923	-0.561124	4.125345

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	1.333031
O1	C14	1.432869
O2	C10	1.210491
O3	C17	1.354646
O3	C18	1.357628
C4	C8	1.508102
C4	C7	1.508243
C4	C5	1.499650
C4	C6	1.522795
C5	C9	1.484845
C5	H26	1.086633
C5	C6	1.505210
C6	H27	1.085072
C6	C10	1.473019
C7	H28	1.092317
C7	H29	1.089864
C7	H30	1.091708
C8	H32	1.088302
C8	H33	1.091852
C8	H31	1.092743
C9	C11	1.335562
C9	H34	1.086337
C11	C12	1.497862
C11	C13	1.497361
C12	H35	1.092956
C12	H36	1.089770
C12	H37	1.093183
C13	H38	1.092776
C13	H40	1.088916
C13	H39	1.093180
C14	H41	1.089654
C14	C15	1.486299
C14	H42	1.091677
C15	C16	1.432654
C15	C17	1.351430
C16	H43	1.078992
C16	C18	1.353688
C17	H44	1.078802
C18	C19	1.487316
C19	H46	1.090463
C19	H45	1.092528
C19	C20	1.510976
C20	C22	1.391291
C20	C21	1.393665
C21	C23	1.387310
C21	H47	1.083595
C22	H48	1.083624
C22	C24	1.389178
C23	H49	1.082432
C23	C25	1.389691
C24	H50	1.082456
C24	C25	1.387766
C25	H51	1.082186

Solvation input


CPCM Dielectric	-0.03166073Eh
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	-1079.73914711	Eh
Nuclear Repulsion	2061.07706547	Eh
Electronic Energy	-3140.81621258	Eh
One Electron Energy	-5561.58541220	Eh
Two Electron Energy	2420.76919962	Eh
Potential Energy	-2154.59817135	Eh
Kinetic Energy	1074.85902424	Eh
Virial Ratio	2.00454024
Dispersion correction	-0.023191875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.72083	-25.35379	0.36704
y	17.18005	-16.21218	0.96787
z	-8.41248	9.23778	0.82529
μ [Debye]			3.36499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73914711	Eh
Final Single Point Energy	-1079.76233899
CPCM Dielectric	-0.03166073	Eh
Nuclear Repulsion	2061.07706547	Eh
Dispersion correction	-0.023191875	Eh

Report data

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