Resmethrin_RR_CONF79_gas

Title:	Resmethrin_RR_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462848
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF79_gas
O	1.744093	-2.391123	-0.842370
O	2.023319	-1.569714	1.219794
O	-2.541074	-2.632812	-0.545749
C	3.843356	0.527790	-0.236889
C	2.476741	1.093747	0.005824
C	2.622896	-0.251948	-0.682379
C	4.696973	1.105382	-1.341371
C	4.654712	0.077685	0.953676
C	1.931619	2.243474	-0.739873
C	2.117913	-1.449193	0.024654
C	1.337648	3.321633	-0.221055
C	0.835983	4.422893	-1.108480
C	1.121153	3.556253	1.243157
C	0.999932	-3.505184	-0.328766
C	-0.418744	-3.114749	-0.112460
C	-0.977787	-2.417012	1.004861
C	-1.425699	-3.215752	-1.012721
C	-2.261086	-2.138028	0.680070
C	-3.291102	-1.294642	1.334344
C	-3.391447	0.081352	0.706906
C	-2.245820	0.798587	0.373688
C	-4.631491	0.660548	0.468521
C	-2.339888	2.061456	-0.187924
C	-4.729521	1.928798	-0.087123
C	-3.582958	2.633436	-0.418759
H	2.149971	1.005745	1.036017
H	2.451939	-0.264302	-1.753108
H	5.209178	2.004624	-0.995060
H	4.124238	1.375831	-2.227311
H	5.457217	0.386151	-1.650369
H	4.041453	-0.305295	1.765237
H	5.235623	0.918339	1.338314
H	5.360142	-0.705329	0.667823
H	2.024659	2.198897	-1.820862
H	-0.223023	4.627570	-0.929059
H	1.366355	5.357695	-0.909604
H	0.956480	4.187971	-2.165093
H	1.534991	2.775578	1.877108
H	1.575128	4.501781	1.549621
H	0.054466	3.636091	1.469013
H	1.458185	-3.888203	0.583702
H	1.080221	-4.271586	-1.098696
H	-0.470489	-2.135252	1.912386
H	-1.484024	-3.661043	-1.993126
H	-3.025481	-1.198582	2.390259
H	-4.268081	-1.783881	1.306566
H	-1.267149	0.363098	0.536585
H	-5.533779	0.113053	0.714991
H	-1.433266	2.589041	-0.455794
H	-5.704885	2.361477	-0.268007
H	-3.657205	3.618156	-0.861368

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	1.434816
O1	C10	1.333681
O2	C10	1.204920
O3	C18	1.351235
O3	C17	1.342365
C4	C6	1.515248
C4	C8	1.509416
C4	C7	1.510680
C4	C5	1.498951
C5	H26	1.084353
C5	C9	1.474820
C5	C6	1.518512
C6	C10	1.479290
C6	H27	1.084361
C7	H29	1.089063
C7	H28	1.091293
C7	H30	1.091212
C8	H32	1.091835
C8	H31	1.086918
C8	H33	1.091996
C9	C11	1.335815
C9	H34	1.085901
C11	C13	1.498610
C11	C12	1.500655
C12	H35	1.093425
C12	H37	1.089100
C12	H36	1.093024
C13	H39	1.092720
C13	H38	1.087478
C13	H40	1.093255
C14	H42	1.089317
C14	H41	1.090549
C14	C15	1.487235
C15	C17	1.354485
C15	C16	1.431004
C16	H43	1.077192
C16	C18	1.352841
C17	H44	1.078369
C18	C19	1.483343
C19	H45	1.093041
C19	H46	1.092984
C19	C20	1.515621
C20	C22	1.389246
C20	C21	1.392092
C21	H47	1.083505
C21	C23	1.385314
C22	C24	1.388095
C22	H48	1.083800
C23	C25	1.387685
C23	H49	1.082619
C24	H50	1.082250
C24	C25	1.386039
C25	H51	1.082169

Total SCF energy

	Value	Units
Total Energy	-1079.73152476	Eh
Nuclear Repulsion	2182.31477012	Eh
Electronic Energy	-3262.04629489	Eh
One Electron Energy	-5802.89817344	Eh
Two Electron Energy	2540.85187855	Eh
Potential Energy	-2154.64384414	Eh
Kinetic Energy	1074.91231938	Eh
Virial Ratio	2.00448335
Dispersion correction	-0.025479121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.62826	-15.52147	0.10679
y	21.94199	-21.66988	0.27211
z	-0.06629	-0.30761	-0.37390
μ [Debye]			1.20634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73152476	Eh
Final Single Point Energy	-1079.75700388
Nuclear Repulsion	2182.31477012	Eh
Dispersion correction	-0.025479121	Eh

Report data

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