Resmethrin_RS_CONF143_gas

Title:	Resmethrin_RS_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404905
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_CONF143_gas
O	2.321639	1.606198	0.267815
O	2.134895	2.019666	-1.919532
O	-1.856615	1.957161	1.337384
C	3.505448	-1.081878	-0.272628
C	2.109583	-1.308703	-0.774002
C	2.907859	-0.105715	-1.258967
C	3.753929	-0.742500	1.177428
C	4.584781	-1.969583	-0.852645
C	0.895408	-1.147083	0.070051
C	2.425441	1.275430	-1.018790
C	0.498794	-2.014430	1.002337
C	-0.766910	-1.801969	1.773894
C	1.262960	-3.253875	1.355700
C	1.618164	2.810640	0.593691
C	0.152701	2.556718	0.611213
C	-0.734158	2.441484	-0.507476
C	-0.595223	2.250939	1.697056
C	-1.934437	2.066102	-0.007108
C	-3.209853	1.656896	-0.649720
C	-3.383074	0.155193	-0.604549
C	-2.541912	-0.663274	-1.352575
C	-4.343779	-0.435027	0.205777
C	-2.659663	-2.041525	-1.293879
C	-4.466778	-1.816715	0.265846
C	-3.625547	-2.623172	-0.484077
H	2.017033	-2.081134	-1.534997
H	3.272550	-0.194046	-2.276073
H	4.007885	-1.657488	1.716744
H	4.597461	-0.058344	1.280089
H	2.893458	-0.301308	1.669344
H	5.561736	-1.485867	-0.798811
H	4.649420	-2.908276	-0.298170
H	4.395746	-2.217005	-1.898259
H	0.259709	-0.289065	-0.123542
H	-1.283151	-0.891153	1.475644
H	-0.563421	-1.744021	2.846667
H	-1.460514	-2.633261	1.628861
H	0.641634	-4.142067	1.214569
H	1.551316	-3.244647	2.409882
H	2.166777	-3.380442	0.762631
H	1.882605	3.610650	-0.098141
H	1.974019	3.085112	1.586047
H	-0.490731	2.602538	-1.544816
H	-0.364984	2.200106	2.749268
H	-3.194268	2.002863	-1.685093
H	-4.059370	2.148198	-0.168561
H	-1.775806	-0.216698	-1.975864
H	-5.001025	0.189314	0.799071
H	-1.990731	-2.662490	-1.874708
H	-5.220002	-2.262015	0.902704
H	-3.717987	-3.700309	-0.435952

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	1.432394
O1	C10	1.332492
O2	C10	1.204010
O3	C18	1.351141
O3	C17	1.344165
C4	C6	1.510917
C4	C7	1.509829
C4	C8	1.513076
C4	C5	1.500421
C5	C9	1.487537
C5	H26	1.088269
C5	C6	1.523028
C6	H27	1.084116
C6	C10	1.482556
C7	H30	1.084916
C7	H29	1.090942
C7	H28	1.092043
C8	H31	1.091476
C8	H32	1.092138
C8	H33	1.090991
C9	H34	1.085259
C9	C11	1.333698
C11	C13	1.498345
C11	C12	1.497480
C12	H35	1.088597
C12	H36	1.093438
C12	H37	1.092322
C13	H40	1.088409
C13	H39	1.092947
C13	H38	1.093091
C14	H42	1.089375
C14	H41	1.090219
C14	C15	1.487402
C15	C17	1.353494
C15	C16	1.432223
C16	C18	1.353495
C16	H43	1.077622
C17	H44	1.078306
C18	C19	1.485626
C19	H45	1.091757
C19	H46	1.092964
C19	C20	1.512335
C20	C22	1.388504
C20	C21	1.391756
C21	H47	1.083899
C21	C23	1.384517
C22	C24	1.388452
C22	H48	1.083407
C23	H49	1.081864
C23	C25	1.388173
C24	H50	1.082232
C24	C25	1.385795
C25	H51	1.082167

Total SCF energy

	Value	Units
Total Energy	-1079.72428893	Eh
Nuclear Repulsion	2280.28753696	Eh
Electronic Energy	-3360.01182590	Eh
One Electron Energy	-5998.94937605	Eh
Two Electron Energy	2638.93755015	Eh
Potential Energy	-2154.64122717	Eh
Kinetic Energy	1074.91693823	Eh
Virial Ratio	2.00447230
Dispersion correction	-0.031456838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.28020	-10.39224	-0.11204
y	-18.85146	18.28025	-0.57121
z	6.11563	-5.41299	0.70264
μ [Debye]			2.31923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72428893	Eh
Final Single Point Energy	-1079.75574577
Nuclear Repulsion	2280.28753696	Eh
Dispersion correction	-0.031456838	Eh

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