Resmethrin_RS_CONF122_gas

Title:	Resmethrin_RS_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445015
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_RS_CONF122_gas
O	2.088898	1.835063	-1.035757
O	2.653914	1.270241	1.055624
O	-2.310164	2.423991	-0.427888
C	4.495198	-0.857753	-0.227396
C	3.149404	-1.490887	-0.117730
C	3.300576	-0.116479	-0.785137
C	5.233852	-0.365237	0.993268
C	5.424366	-1.428592	-1.275141
C	2.432406	-1.657551	1.166804
C	2.678091	1.048512	-0.127314
C	1.174634	-2.086929	1.284939
C	0.539911	-2.273525	2.629934
C	0.291357	-2.410158	0.118460
C	1.311384	2.932175	-0.552324
C	-0.095997	2.524084	-0.293829
C	-0.577464	1.540106	0.629203
C	-1.200060	3.014212	-0.903807
C	-1.924386	1.521412	0.498758
C	-2.981667	0.708300	1.148959
C	-3.800924	-0.125574	0.190642
C	-3.209004	-0.770803	-0.890791
C	-5.164977	-0.290579	0.398660
C	-3.962856	-1.570326	-1.735413
C	-5.923097	-1.088872	-0.445386
C	-5.322870	-1.733575	-1.515578
H	2.957961	-2.277857	-0.840877
H	3.211795	-0.110148	-1.865235
H	5.959495	0.398519	0.708600
H	4.590290	0.066613	1.752976
H	5.787888	-1.191670	1.442658
H	4.883274	-1.781122	-2.154353
H	6.146029	-0.680694	-1.607999
H	5.982733	-2.274820	-0.870702
H	2.981117	-1.432589	2.073776
H	1.227156	-2.046113	3.443587
H	0.186557	-3.299315	2.762555
H	-0.336602	-1.628790	2.741308
H	0.087289	-3.483064	0.067054
H	0.711124	-2.099877	-0.836404
H	-0.678576	-1.918971	0.224813
H	1.347128	3.684882	-1.340119
H	1.769105	3.356354	0.342692
H	0.010726	0.929765	1.295651
H	-1.339151	3.763935	-1.666300
H	-3.650836	1.351290	1.728632
H	-2.488951	0.055652	1.875594
H	-2.150123	-0.640807	-1.080997
H	-5.643213	0.213900	1.230131
H	-3.486437	-2.064097	-2.572332
H	-6.984579	-1.202522	-0.267924
H	-5.911482	-2.354500	-2.177938

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	1.338312
O1	C14	1.428947
O2	C10	1.203782
O3	C18	1.349869
O3	C17	1.344318
C4	C6	1.512509
C4	C7	1.509372
C4	C5	1.491324
C4	C8	1.512276
C5	C9	1.480504
C5	H26	1.085778
C5	C6	1.535344
C6	C10	1.475609
C6	H27	1.083759
C7	H29	1.085275
C7	H28	1.091291
C7	H30	1.091741
C8	H31	1.090904
C8	H33	1.091534
C8	H32	1.091304
C9	H34	1.083647
C9	C11	1.334283
C11	C13	1.498442
C11	C12	1.498901
C12	H35	1.089061
C12	H37	1.093784
C12	H36	1.093020
C13	H39	1.088230
C13	H38	1.093350
C13	H40	1.092404
C14	H41	1.090168
C14	H42	1.091096
C14	C15	1.487978
C15	C16	1.432484
C15	C17	1.353238
C16	H43	1.078256
C16	C18	1.353353
C17	H44	1.078344
C18	C19	1.483831
C19	H46	1.093946
C19	H45	1.094186
C19	C20	1.511588
C20	C22	1.389654
C20	C21	1.391469
C21	H47	1.083654
C21	C23	1.385971
C22	H48	1.083768
C22	C24	1.387239
C23	H49	1.082228
C23	C25	1.387305
C24	H50	1.082198
C24	C25	1.386083
C25	H51	1.082004

Total SCF energy

	Value	Units
Total Energy	-1079.72900295	Eh
Nuclear Repulsion	2175.74067805	Eh
Electronic Energy	-3255.46968100	Eh
One Electron Energy	-5789.78276717	Eh
Two Electron Energy	2534.31308618	Eh
Potential Energy	-2154.64025712	Eh
Kinetic Energy	1074.91125417	Eh
Virial Ratio	2.00448200
Dispersion correction	-0.026121773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.93715	-13.94458	-0.00743
y	-16.41116	16.11919	-0.29197
z	4.11612	-4.52826	-0.41215
μ [Debye]			1.28396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72900295	Eh
Final Single Point Energy	-1079.75512472
Nuclear Repulsion	2175.74067805	Eh
Dispersion correction	-0.026121773	Eh

Report data

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