Resmethrin_RS_CONF78_gas

Title:	Resmethrin_RS_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409018
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_CONF78_gas
O	2.192939	2.007215	0.184834
O	2.273078	0.189037	1.483869
O	-2.131905	1.579155	-0.834312
C	4.951276	-0.492299	0.121422
C	3.924061	-0.927491	-0.867061
C	3.870856	0.487470	-0.277940
C	5.008343	-1.096737	1.503414
C	6.323237	-0.170270	-0.427162
C	2.876889	-1.930630	-0.557164
C	2.720076	0.841963	0.577295
C	1.728052	-2.052295	-1.223250
C	0.727518	-3.106786	-0.862626
C	1.322165	-1.146573	-2.344655
C	1.000943	2.443861	0.843844
C	-0.223433	1.814007	0.277670
C	-0.693900	0.468823	0.430752
C	-1.144828	2.427724	-0.501821
C	-1.851200	0.386586	-0.266521
C	-2.820804	-0.718243	-0.483312
C	-4.167495	-0.449655	0.144480
C	-5.283594	-0.187799	-0.638241
C	-4.305605	-0.450707	1.529025
C	-6.517174	0.062776	-0.052961
C	-5.534847	-0.203555	2.117039
C	-6.646369	0.054003	1.326284
H	4.255092	-0.931264	-1.902210
H	4.176597	1.280398	-0.950615
H	5.487699	-0.405132	2.198171
H	4.034883	-1.345391	1.912963
H	5.612728	-2.005872	1.477193
H	6.840173	0.549610	0.209911
H	6.936714	-1.071963	-0.477508
H	6.275098	0.251050	-1.432528
H	3.073265	-2.615174	0.260933
H	0.522397	-3.765998	-1.709809
H	-0.227395	-2.652908	-0.583389
H	1.061079	-3.723739	-0.029280
H	1.093273	-1.718828	-3.247162
H	2.081730	-0.409462	-2.596175
H	0.414076	-0.600318	-2.076599
H	0.972902	3.521897	0.686007
H	1.073087	2.262134	1.917319
H	-0.218813	-0.323661	0.984610
H	-1.223080	3.434623	-0.880048
H	-2.386285	-1.627048	-0.060640
H	-2.943415	-0.906841	-1.553945
H	-5.189319	-0.178443	-1.717405
H	-3.439445	-0.641959	2.151668
H	-7.377336	0.265545	-0.677383
H	-5.627267	-0.211865	3.195223
H	-7.607244	0.247204	1.784702

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	1.430318
O1	C10	1.337801
O2	C10	1.203327
O3	C18	1.350334
O3	C17	1.343481
C4	C8	1.512258
C4	C6	1.512199
C4	C7	1.509471
C4	C5	1.490524
C5	C9	1.482867
C5	H26	1.086798
C5	C6	1.533626
C6	H27	1.083838
C6	C10	1.476952
C7	H29	1.084981
C7	H30	1.092014
C7	H28	1.091232
C8	H31	1.091472
C8	H33	1.091141
C8	H32	1.091760
C9	C11	1.333529
C9	H34	1.084641
C11	C13	1.497540
C11	C12	1.497688
C12	H35	1.092865
C12	H36	1.093543
C12	H37	1.089201
C13	H38	1.092880
C13	H39	1.087903
C13	H40	1.093103
C14	H41	1.089890
C14	H42	1.091136
C14	C15	1.488746
C15	C16	1.433281
C15	C17	1.353966
C16	C18	1.353623
C16	H43	1.077264
C17	H44	1.078436
C18	C19	1.485859
C19	H45	1.092422
C19	H46	1.094010
C19	C20	1.509914
C20	C22	1.391417
C20	C21	1.388127
C21	H47	1.083314
C21	C23	1.388186
C22	C24	1.384876
C22	H48	1.083741
C23	C25	1.385310
C23	H49	1.082080
C24	C25	1.388204
C24	H50	1.082170
C25	H51	1.082014

Total SCF energy

	Value	Units
Total Energy	-1079.72902246	Eh
Nuclear Repulsion	2157.28548474	Eh
Electronic Energy	-3237.01450720	Eh
One Electron Energy	-5753.00113313	Eh
Two Electron Energy	2515.98662593	Eh
Potential Energy	-2154.64609861	Eh
Kinetic Energy	1074.91707615	Eh
Virial Ratio	2.00447657
Dispersion correction	-0.026227057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.73784	-16.61699	0.12085
y	-12.41351	12.57847	0.16497
z	-3.96769	3.52731	-0.44038
μ [Debye]			1.23415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72902246	Eh
Final Single Point Energy	-1079.75524952
Nuclear Repulsion	2157.28548474	Eh
Dispersion correction	-0.026227057	Eh

Report data

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