Resmethrin_RS_CONF69_gas

Title:	Resmethrin_RS_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404880
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_CONF69_gas
O	2.209367	2.093183	0.023327
O	1.625672	0.353260	1.299929
O	-1.707503	2.306337	-1.936992
C	4.384201	-0.858308	0.547208
C	3.486963	-1.226647	-0.583920
C	3.562798	0.228102	-0.113742
C	4.084271	-1.326536	1.949929
C	5.865921	-0.793521	0.254195
C	2.260727	-2.039774	-0.396804
C	2.373974	0.853261	0.502494
C	1.159336	-1.934379	-1.139406
C	-0.044896	-2.782003	-0.870641
C	1.005025	-0.943110	-2.251233
C	1.036466	2.802199	0.428224
C	-0.170210	2.383982	-0.338646
C	-1.114077	1.352111	-0.028286
C	-0.589888	2.917572	-1.510064
C	-2.025068	1.353425	-1.030461
C	-3.227185	0.526376	-1.330271
C	-3.755045	-0.191121	-0.117177
C	-3.745341	-1.577889	-0.044672
C	-4.278923	0.529696	0.953018
C	-4.245883	-2.235722	1.071033
C	-4.781626	-0.122075	2.066352
C	-4.766426	-1.509404	2.129048
H	3.987085	-1.377959	-1.537757
H	4.113348	0.896753	-0.765521
H	4.542961	-0.656200	2.678813
H	3.023124	-1.376420	2.173184
H	4.513811	-2.318939	2.102948
H	6.368398	-0.098783	0.929639
H	6.326625	-1.774952	0.382214
H	6.067188	-0.466715	-0.767083
H	2.274760	-2.770276	0.405457
H	-0.894483	-2.153663	-0.589789
H	0.124045	-3.491104	-0.061397
H	-0.344054	-3.344879	-1.758684
H	0.721842	-1.441329	-3.181972
H	1.908598	-0.367135	-2.441042
H	0.206680	-0.234281	-2.015468
H	1.267313	3.848256	0.228199
H	0.871705	2.692854	1.501160
H	-1.100396	0.700063	0.829165
H	-0.207045	3.716579	-2.125020
H	-2.990811	-0.201270	-2.113834
H	-4.008471	1.169405	-1.747911
H	-3.344500	-2.153705	-0.870539
H	-4.289235	1.612434	0.913336
H	-4.228874	-3.316923	1.109798
H	-5.187813	0.453107	2.888130
H	-5.159580	-2.018769	2.998922

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	1.429105
O1	C10	1.339441
O2	C10	1.202439
O3	C17	1.343480
O3	C18	1.353029
C4	C8	1.511803
C4	C7	1.508914
C4	C5	1.490020
C4	C6	1.513884
C5	C9	1.483187
C5	H26	1.087576
C5	C6	1.530723
C6	H27	1.083981
C6	C10	1.477793
C7	H30	1.092146
C7	H29	1.085525
C7	H28	1.091338
C8	H33	1.091018
C8	H31	1.091498
C8	H32	1.091716
C9	C11	1.332527
C9	H34	1.085105
C11	C13	1.497526
C11	C12	1.496956
C12	H36	1.089147
C12	H35	1.093383
C12	H37	1.093136
C13	H40	1.093334
C13	H38	1.093019
C13	H39	1.088218
C14	H42	1.091006
C14	H41	1.089741
C14	C15	1.489652
C15	C16	1.432469
C15	C17	1.353908
C16	H43	1.077300
C16	C18	1.354349
C17	H44	1.078495
C18	C19	1.489625
C19	H46	1.094677
C19	H45	1.095131
C19	C20	1.505003
C20	C21	1.388696
C20	C22	1.392603
C21	C23	1.388555
C21	H47	1.083648
C22	C24	1.384568
C22	H48	1.083514
C23	H49	1.082029
C23	C25	1.384882
C24	H50	1.082193
C24	C25	1.388828
C25	H51	1.081991

Total SCF energy

	Value	Units
Total Energy	-1079.72819320	Eh
Nuclear Repulsion	2206.72866477	Eh
Electronic Energy	-3286.45685796	Eh
One Electron Energy	-5852.07989717	Eh
Two Electron Energy	2565.62303921	Eh
Potential Energy	-2154.63982429	Eh
Kinetic Energy	1074.91163110	Eh
Virial Ratio	2.00448089
Dispersion correction	-0.027653879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23276	-13.14732	0.08543
y	-13.96177	14.12619	0.16442
z	-0.14952	-0.14337	-0.29290
μ [Debye]			0.88095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7281932	Eh
Final Single Point Energy	-1079.75584707
Nuclear Repulsion	2206.72866477	Eh
Dispersion correction	-0.027653879	Eh

Report data

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