Resmethrin_RR_CONF320_gas

Title:	Resmethrin_RR_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462776
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_CONF320_gas
O	1.531343	-1.796059	-1.014180
O	2.369062	-2.015757	1.048193
O	-1.925105	-2.523245	1.520567
C	1.785185	1.223939	-0.228829
C	2.687340	0.823159	-1.362557
C	2.709557	0.027481	-0.085301
C	2.147238	2.441134	0.586102
C	0.294447	1.031177	-0.370640
C	3.880543	1.625383	-1.735179
C	2.199488	-1.355628	0.057107
C	3.904614	2.575795	-2.670568
C	5.163455	3.321783	-2.994467
C	2.700485	2.973774	-3.469265
C	0.805650	-3.021543	-0.861653
C	-0.466478	-2.786283	-0.128336
C	-1.684242	-2.252760	-0.658647
C	-0.682285	-2.923493	1.201081
C	-2.530370	-2.109709	0.387642
C	-3.891126	-1.526249	0.514561
C	-3.850242	-0.179953	1.199380
C	-3.408824	0.942367	0.505745
C	-4.202772	-0.044362	2.535597
C	-3.326203	2.175058	1.132132
C	-4.119587	1.188497	3.167838
C	-3.681568	2.301573	2.468007
H	2.178944	0.340863	-2.191511
H	3.555353	0.199430	0.572464
H	1.794348	3.348894	0.092336
H	3.222188	2.546641	0.726291
H	1.682009	2.394165	1.572073
H	-0.172950	0.821829	0.593420
H	0.030286	0.221276	-1.046059
H	-0.157941	1.946376	-0.759293
H	4.802033	1.407908	-1.202553
H	6.003720	2.990030	-2.385787
H	5.439627	3.192965	-4.044122
H	5.036377	4.395604	-2.835987
H	2.850942	2.767362	-4.531963
H	1.793858	2.461952	-3.152371
H	2.520744	4.048334	-3.385969
H	1.419897	-3.772581	-0.364190
H	0.613119	-3.360201	-1.878999
H	-1.892974	-2.002183	-1.686842
H	-0.054127	-3.265616	2.006748
H	-4.549432	-2.206085	1.061978
H	-4.311640	-1.426666	-0.487998
H	-3.117284	0.847545	-0.533991
H	-4.542316	-0.910862	3.090006
H	-2.982299	3.038621	0.577864
H	-4.396368	1.277792	4.210170
H	-3.616997	3.263232	2.959668

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	1.432378
O1	C10	1.337181
O2	C10	1.202820
O3	C17	1.344199
O3	C18	1.349399
C4	C6	1.518741
C4	C5	1.503279
C4	C7	1.508893
C4	C8	1.509824
C5	C9	1.485309
C5	H26	1.085468
C5	C6	1.504985
C6	H27	1.085169
C6	C10	1.481027
C7	H30	1.091230
C7	H29	1.089175
C7	H28	1.091954
C8	H31	1.091649
C8	H33	1.092381
C8	H32	1.087158
C9	H34	1.086338
C9	C11	1.333722
C11	C12	1.498696
C11	C13	1.498743
C12	H37	1.092866
C12	H36	1.092996
C12	H35	1.089310
C13	H38	1.092964
C13	H40	1.092668
C13	H39	1.088281
C14	H42	1.089381
C14	H41	1.090333
C14	C15	1.487081
C15	C16	1.431372
C15	C17	1.353791
C16	H43	1.078676
C16	C18	1.353188
C17	H44	1.077372
C18	C19	1.485998
C19	H45	1.093256
C19	H46	1.091730
C19	C20	1.511013
C20	C22	1.388574
C20	C21	1.391252
C21	H47	1.083992
C21	C23	1.385177
C22	C24	1.388016
C22	H48	1.083274
C23	C25	1.388111
C23	H49	1.082231
C24	C25	1.385844
C24	H50	1.082145
C25	H51	1.081983

Total SCF energy

	Value	Units
Total Energy	-1079.72886044	Eh
Nuclear Repulsion	2160.03199435	Eh
Electronic Energy	-3239.76085479	Eh
One Electron Energy	-5758.30511838	Eh
Two Electron Energy	2518.54426359	Eh
Potential Energy	-2154.64427667	Eh
Kinetic Energy	1074.91541624	Eh
Virial Ratio	2.00447797
Dispersion correction	-0.026166285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.21886	-12.71895	-0.50009
y	22.88965	-22.27385	0.61580
z	-12.34160	11.54285	-0.79875
μ [Debye]			2.86141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72886044	Eh
Final Single Point Energy	-1079.75502672
Nuclear Repulsion	2160.03199435	Eh
Dispersion correction	-0.026166285	Eh

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