Resmethrin_RR_CONF37_gas

Title:	Resmethrin_RR_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462791
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_CONF37_gas
O	1.853653	-2.246341	0.285774
O	1.384371	-1.522582	-1.780093
O	-2.444298	-2.522562	-0.314618
C	1.280401	1.164540	-0.099335
C	2.418007	1.168530	-1.082617
C	2.252814	-0.002852	-0.150503
C	1.351152	2.040493	1.128194
C	-0.126530	1.015297	-0.627280
C	3.590003	2.054346	-0.939809
C	1.796126	-1.309344	-0.670529
C	4.099075	2.862503	-1.872445
C	5.316419	3.692291	-1.590460
C	3.540935	3.026925	-3.253736
C	1.078977	-3.427829	0.061148
C	-0.364857	-3.097479	0.194002
C	-1.035715	-2.665561	1.382391
C	-1.275619	-2.979268	-0.798635
C	-2.290370	-2.322449	1.011894
C	-3.419878	-1.685928	1.740512
C	-3.431198	-0.190183	1.524217
C	-2.805828	0.657929	2.431369
C	-4.015932	0.360204	0.389037
C	-2.766639	2.026896	2.213289
C	-3.977768	1.728518	0.167117
C	-3.353304	2.566765	1.078841
H	2.114564	0.951863	-2.100984
H	2.931210	-0.066207	0.694059
H	0.674737	1.664681	1.897910
H	1.044178	3.059553	0.886221
H	2.349822	2.092334	1.560048
H	-0.780420	0.554383	0.116341
H	-0.178009	0.419946	-1.535768
H	-0.539261	2.000525	-0.852017
H	4.089151	2.032567	0.025040
H	5.107006	4.757242	-1.720195
H	5.688626	3.545436	-0.577219
H	6.126600	3.448530	-2.282606
H	3.281844	4.072009	-3.439453
H	4.284249	2.754077	-4.006697
H	2.649914	2.432236	-3.437708
H	1.403920	-4.125640	0.832312
H	1.300351	-3.868424	-0.912271
H	-0.621443	-2.597735	2.375610
H	-1.221372	-3.159391	-1.859539
H	-3.314899	-1.908820	2.803429
H	-4.369879	-2.122627	1.422023
H	-2.342202	0.243575	3.319072
H	-4.501835	-0.286536	-0.331340
H	-2.278903	2.672540	2.931970
H	-4.437720	2.141099	-0.721299
H	-3.325634	3.634614	0.906908

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	1.430557
O1	C10	1.340070
O2	C10	1.202558
O3	C17	1.344866
O3	C18	1.350323
C4	C7	1.509678
C4	C5	1.503664
C4	C6	1.520200
C4	C8	1.510117
C5	H26	1.084478
C5	C6	1.506075
C5	C9	1.476021
C6	C10	1.478483
C6	H27	1.085136
C7	H28	1.091437
C7	H29	1.091452
C7	H30	1.089278
C8	H33	1.091571
C8	H32	1.087402
C8	H31	1.092239
C9	C11	1.334946
C9	H34	1.086534
C11	C13	1.498839
C11	C12	1.499997
C12	H35	1.093072
C12	H36	1.089386
C12	H37	1.093105
C13	H38	1.092620
C13	H40	1.086931
C13	H39	1.092663
C14	H41	1.089597
C14	H42	1.091181
C14	C15	1.487090
C15	C16	1.431388
C15	C17	1.352327
C16	H43	1.078288
C16	C18	1.352462
C17	H44	1.077453
C18	C19	1.487223
C19	H45	1.091098
C19	C20	1.511345
C19	H46	1.092997
C20	C22	1.390494
C20	C21	1.390434
C21	H47	1.083815
C21	C23	1.386782
C22	C24	1.386718
C22	H48	1.083198
C23	H49	1.082241
C23	C25	1.386581
C24	H50	1.082156
C24	C25	1.387031
C25	H51	1.081956

Total SCF energy

	Value	Units
Total Energy	-1079.73066673	Eh
Nuclear Repulsion	2193.23487749	Eh
Electronic Energy	-3272.96554422	Eh
One Electron Energy	-5824.96231541	Eh
Two Electron Energy	2551.99677118	Eh
Potential Energy	-2154.64726790	Eh
Kinetic Energy	1074.91660117	Eh
Virial Ratio	2.00447855
Dispersion correction	-0.027039789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04790	-14.19505	-0.14715
y	22.44317	-22.14291	0.30027
z	-3.34372	4.00424	0.66051
μ [Debye]			1.88178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73066673	Eh
Final Single Point Energy	-1079.75770652
Nuclear Repulsion	2193.23487749	Eh
Dispersion correction	-0.027039789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License