Resmethrin_RR_CONF11_gas

Title:	Resmethrin_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409651
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_CONF11_gas
O	1.826440	-2.184474	-0.951288
O	2.412290	-1.845727	1.181113
O	-1.936399	-1.998498	1.232695
C	4.133677	0.523816	0.035018
C	2.792342	1.021510	0.447339
C	2.894069	-0.185603	-0.473875
C	4.902835	1.291912	-1.014193
C	5.022466	-0.122645	1.069342
C	2.187532	2.278656	-0.060598
C	2.389539	-1.474730	0.034972
C	0.886687	2.428490	-0.318622
C	0.332867	3.722072	-0.833564
C	-0.119607	1.333335	-0.136540
C	0.991647	-3.275913	-0.554830
C	-0.326480	-2.769597	-0.083067
C	-1.430474	-2.345497	-0.889430
C	-0.698961	-2.524710	1.195286
C	-2.377519	-1.887450	-0.038513
C	-3.717048	-1.275581	-0.249683
C	-3.707013	0.224943	-0.070373
C	-3.733237	0.788954	1.201469
C	-3.643382	1.068602	-1.173328
C	-3.695398	2.165201	1.365528
C	-3.606281	2.445935	-1.013634
C	-3.630527	2.998812	0.257818
H	2.517284	0.753915	1.465088
H	2.651686	0.003710	-1.512930
H	5.605229	0.636152	-1.531182
H	5.480178	2.097166	-0.554903
H	4.251405	1.738576	-1.765526
H	4.460415	-0.647989	1.836992
H	5.630276	0.640546	1.559373
H	5.704053	-0.837386	0.604433
H	2.852103	3.125049	-0.209986
H	-0.170706	3.573364	-1.792306
H	-0.419627	4.124178	-0.150862
H	1.106208	4.477139	-0.971382
H	-0.484450	0.974711	-1.102266
H	0.267335	0.474795	0.407172
H	-0.996501	1.698424	0.401271
H	1.479667	-3.885041	0.206749
H	0.876567	-3.882919	-1.452096
H	-1.499465	-2.376198	-1.965193
H	-0.194420	-2.662408	2.137263
H	-4.443835	-1.727509	0.431296
H	-4.045496	-1.525003	-1.259817
H	-3.781433	0.146737	2.072267
H	-3.621316	0.644635	-2.170424
H	-3.716237	2.588106	2.361403
H	-3.558268	3.087565	-1.883812
H	-3.602789	4.073020	0.385299

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	1.339226
O1	C14	1.430139
O2	C10	1.204905
O3	C18	1.350144
O3	C17	1.345196
C4	C5	1.488922
C4	C7	1.510768
C4	C6	1.516204
C4	C8	1.509200
C5	C9	1.484659
C5	H26	1.087693
C5	C6	1.521876
C6	C10	1.474898
C6	H27	1.083616
C7	H29	1.092111
C7	H28	1.091172
C7	H30	1.090124
C8	H31	1.086818
C8	H33	1.091584
C8	H32	1.091798
C9	C11	1.334625
C9	H34	1.086440
C11	C13	1.498381
C11	C12	1.498411
C12	H37	1.089576
C12	H36	1.092712
C12	H35	1.093108
C13	H39	1.087400
C13	H38	1.092862
C13	H40	1.091546
C14	H41	1.090506
C14	H42	1.089397
C14	C15	1.488749
C15	C16	1.431393
C15	C17	1.353846
C16	C18	1.353056
C16	H43	1.078410
C17	H44	1.077424
C18	C19	1.487721
C19	C20	1.511233
C19	H46	1.091082
C19	H45	1.093705
C20	C22	1.390079
C20	C21	1.391538
C21	C23	1.386507
C21	H47	1.083076
C22	H48	1.083714
C22	C24	1.387056
C23	C25	1.387853
C23	H49	1.082151
C24	C25	1.386669
C24	H50	1.082222
C25	H51	1.082101

Total SCF energy

	Value	Units
Total Energy	-1079.73109374	Eh
Nuclear Repulsion	2221.28741051	Eh
Electronic Energy	-3301.01850426	Eh
One Electron Energy	-5881.06510153	Eh
Two Electron Energy	2580.04659727	Eh
Potential Energy	-2154.64492711	Eh
Kinetic Energy	1074.91383337	Eh
Virial Ratio	2.00448153
Dispersion correction	-0.028749234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.66121	-12.16967	-0.50845
y	16.28120	-16.01117	0.27003
z	-4.39197	3.71003	-0.68194
μ [Debye]			2.26844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73109374	Eh
Final Single Point Energy	-1079.75984298
Nuclear Repulsion	2221.28741051	Eh
Dispersion correction	-0.028749234	Eh

Report data

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