Resmethrin_RR_CONF9_water

Title:	Resmethrin_RR_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409069
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_CONF9_water
O	1.748001	-2.129262	-1.133176
O	2.541747	-1.939320	0.950407
O	-1.825711	-2.004669	1.356956
C	4.147762	0.530040	-0.121514
C	2.799938	0.991367	0.301576
C	2.927037	-0.199195	-0.651807
C	4.890189	1.335410	-1.162147
C	5.064611	-0.099500	0.897943
C	2.164934	2.246598	-0.164112
C	2.424298	-1.494682	-0.170982
C	0.842717	2.383158	-0.297784
C	0.221467	3.677847	-0.718939
C	-0.099146	1.242804	-0.025663
C	0.911145	-3.235264	-0.747041
C	-0.348441	-2.735888	-0.130074
C	-1.529955	-2.300937	-0.815900
C	-0.590674	-2.524931	1.185520
C	-2.396232	-1.871410	0.131150
C	-3.758594	-1.276964	0.070556
C	-3.722852	0.230912	0.157263
C	-3.809642	1.001685	-0.998531
C	-3.560156	0.874572	1.381467
C	-3.730282	2.386573	-0.936607
C	-3.475329	2.258751	1.446093
C	-3.558448	3.019829	0.286987
H	2.519944	0.687024	1.308304
H	2.687252	0.011727	-1.687401
H	5.621950	0.711134	-1.677406
H	5.431376	2.160165	-0.694373
H	4.226986	1.758226	-1.916935
H	4.532215	-0.592435	1.707182
H	5.691443	0.674848	1.344125
H	5.729180	-0.829476	0.432708
H	2.811738	3.094116	-0.371629
H	0.967609	4.447324	-0.916479
H	-0.382963	3.547404	-1.620019
H	-0.456972	4.053085	0.052007
H	-0.110167	0.967812	1.031886
H	-1.119691	1.493834	-0.309594
H	0.182152	0.346239	-0.580975
H	1.445993	-3.917763	-0.087205
H	0.703237	-3.760876	-1.676938
H	-1.704965	-2.315847	-1.880485
H	-0.013524	-2.704728	2.078517
H	-4.375339	-1.686613	0.874405
H	-4.218647	-1.581194	-0.869926
H	-3.940320	0.512781	-1.956876
H	-3.500007	0.292076	2.293185
H	-3.801974	2.969991	-1.845524
H	-3.345393	2.744732	2.404561
H	-3.493032	4.098886	0.337791

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	1.336371
O1	C14	1.439677
O2	C10	1.212027
O3	C18	1.358622
O3	C17	1.351066
C4	C5	1.486088
C4	C7	1.510873
C4	C8	1.508716
C4	C6	1.517618
C5	H26	1.088358
C5	C9	1.481790
C5	C6	1.530533
C6	C10	1.470451
C6	H27	1.083716
C7	H29	1.091749
C7	H28	1.091186
C7	H30	1.090099
C8	H31	1.086875
C8	H33	1.091311
C8	H32	1.091610
C9	H34	1.086142
C9	C11	1.335955
C11	C12	1.496510
C11	C13	1.503849
C12	H35	1.089883
C12	H37	1.093362
C12	H36	1.092839
C13	H39	1.088644
C13	H38	1.092773
C13	H40	1.091480
C14	H42	1.088211
C14	H41	1.089610
C14	C15	1.488819
C15	C16	1.433707
C15	C17	1.354240
C16	C18	1.353452
C16	H43	1.078977
C17	H44	1.078366
C18	C19	1.487638
C19	H46	1.090280
C19	C20	1.510790
C19	H45	1.092868
C20	C22	1.392639
C20	C21	1.391935
C21	C23	1.388541
C21	H47	1.083757
C22	C24	1.388281
C22	H48	1.083582
C23	H49	1.082426
C23	C25	1.388424
C24	H50	1.082461
C24	C25	1.389127
C25	H51	1.082231

Solvation input


CPCM Dielectric	-0.02749207Eh
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	-1079.73765933	Eh
Nuclear Repulsion	2222.91495486	Eh
Electronic Energy	-3302.65261419	Eh
One Electron Energy	-5885.43793895	Eh
Two Electron Energy	2582.78532475	Eh
Potential Energy	-2154.59104043	Eh
Kinetic Energy	1074.85338110	Eh
Virial Ratio	2.00454413
Dispersion correction	-0.029068468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28094	-11.96206	-0.68112
y	16.20986	-15.73418	0.47568
z	-4.05832	2.91993	-1.13839
μ [Debye]			3.58215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73765933	Eh
Final Single Point Energy	-1079.7667278
CPCM Dielectric	-0.02749207	Eh
Nuclear Repulsion	2222.91495486	Eh
Dispersion correction	-0.029068468	Eh

Report data

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