Resmethrin_RR_CONF61_gas

Title:	Resmethrin_RR_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405400
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_CONF61_gas
O	1.410488	-2.220104	-1.282778
O	2.075321	-1.989372	0.841761
O	-2.133588	-3.227883	1.308810
C	3.492316	0.615277	-0.155327
C	2.097901	0.971537	0.256795
C	2.322378	-0.174320	-0.705831
C	4.193304	1.506157	-1.152901
C	4.428358	0.015435	0.865108
C	1.385461	2.184792	-0.221316
C	1.954914	-1.537584	-0.265028
C	1.577077	3.421174	0.241215
C	0.785044	4.580321	-0.284140
C	2.573235	3.755103	1.308970
C	0.738258	-3.435150	-0.960959
C	-0.508255	-3.153565	-0.197151
C	-1.416756	-2.075423	-0.437517
C	-0.997115	-3.810037	0.877610
C	-2.374972	-2.164826	0.513971
C	-3.568145	-1.329292	0.824351
C	-3.458594	0.046434	0.219897
C	-2.461105	0.921843	0.643461
C	-4.340110	0.469985	-0.765875
C	-2.353024	2.190298	0.098558
C	-4.235312	1.740999	-1.316152
C	-3.242468	2.605126	-0.884204
H	1.834661	0.643263	1.259672
H	2.081797	0.033821	-1.742926
H	3.513943	1.912355	-1.901249
H	4.978590	0.955032	-1.673104
H	4.661179	2.352748	-0.646079
H	3.912049	-0.569297	1.621269
H	4.978498	0.812943	1.369166
H	5.162799	-0.634069	0.385212
H	0.632928	2.033102	-0.990485
H	0.211729	5.060604	0.513343
H	1.440722	5.349696	-0.699540
H	0.087852	4.278587	-1.065483
H	3.283285	4.507392	0.956252
H	2.076025	4.186388	2.181876
H	3.141006	2.888455	1.642528
H	1.389953	-4.118591	-0.411827
H	0.516346	-3.885117	-1.929412
H	-1.347535	-1.317810	-1.200908
H	-0.644254	-4.659745	1.438756
H	-3.675915	-1.249940	1.910857
H	-4.480448	-1.818541	0.467782
H	-1.754180	0.603937	1.400655
H	-5.118290	-0.200736	-1.110332
H	-1.568680	2.852868	0.440790
H	-4.932089	2.053212	-2.083042
H	-3.159812	3.596587	-1.310366

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	1.425411
O1	C10	1.340913
O2	C10	1.201496
O3	C18	1.349120
O3	C17	1.347742
C4	C6	1.515016
C4	C8	1.509063
C4	C7	1.510035
C4	C5	1.497050
C5	C9	1.485984
C5	C6	1.513284
C5	H26	1.087576
C6	H27	1.084789
C6	C10	1.479130
C7	H29	1.091340
C7	H28	1.089290
C7	H30	1.092013
C8	H33	1.091586
C8	H31	1.086400
C8	H32	1.092130
C9	C11	1.333901
C9	H34	1.086709
C11	C13	1.497979
C11	C12	1.498978
C12	H36	1.092890
C12	H35	1.093317
C12	H37	1.089778
C13	H38	1.092941
C13	H40	1.088441
C13	H39	1.093247
C14	H41	1.092403
C14	C15	1.488787
C14	H42	1.090695
C15	C16	1.430224
C15	C17	1.350944
C16	C18	1.353329
C16	H43	1.077745
C17	H44	1.077682
C18	C19	1.489334
C19	C20	1.506648
C19	H45	1.094717
C19	H46	1.094899
C20	C22	1.388601
C20	C21	1.393101
C21	H47	1.083582
C21	C23	1.384767
C22	C24	1.388979
C22	H48	1.083550
C23	H49	1.082274
C23	C25	1.388890
C24	H50	1.082172
C24	C25	1.385292
C25	H51	1.082331

Total SCF energy

	Value	Units
Total Energy	-1079.72896018	Eh
Nuclear Repulsion	2191.00969737	Eh
Electronic Energy	-3270.73865754	Eh
One Electron Energy	-5820.35648848	Eh
Two Electron Energy	2549.61783094	Eh
Potential Energy	-2154.64015351	Eh
Kinetic Energy	1074.91119333	Eh
Virial Ratio	2.00448201
Dispersion correction	-0.026646262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.31711	-16.38637	-0.06925
y	24.32452	-23.72319	0.60133
z	-0.71006	0.22335	-0.48672
μ [Debye]			1.97424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72896018	Eh
Final Single Point Energy	-1079.75560644
Nuclear Repulsion	2191.00969737	Eh
Dispersion correction	-0.026646262	Eh

Report data

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