Resmethrin_RR_CONF334_gas

Title:	Resmethrin_RR_CONF334_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445549
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_CONF334_gas
O	1.482696	-1.664599	-1.041514
O	2.333895	-1.962863	1.006129
O	-1.952819	-2.502958	1.494301
C	1.808679	1.325321	-0.154806
C	2.661515	0.936308	-1.331605
C	2.705911	0.104736	-0.074287
C	2.216222	2.510018	0.687129
C	0.310441	1.165788	-0.258272
C	3.861201	1.705776	-1.727420
C	2.168120	-1.270801	0.036633
C	4.039966	2.352029	-2.880838
C	5.319998	3.076697	-3.170952
C	3.016862	2.422023	-3.973507
C	0.755378	-2.893242	-0.932366
C	-0.509222	-2.689753	-0.177497
C	-1.736295	-2.146394	-0.674765
C	-0.710767	-2.880419	1.147550
C	-2.573630	-2.052322	0.384391
C	-3.939629	-1.491043	0.545173
C	-3.916637	-0.184020	1.303864
C	-3.336779	0.942789	0.729048
C	-4.434052	-0.088635	2.588304
C	-3.278876	2.140125	1.422059
C	-4.377356	1.109786	3.287315
C	-3.799834	2.226863	2.706202
H	2.109498	0.487676	-2.149449
H	3.576798	0.235002	0.559641
H	1.781353	2.437566	1.685340
H	1.863183	3.438494	0.234653
H	3.295947	2.594668	0.801765
H	-0.135317	2.100215	-0.606317
H	-0.130543	0.933344	0.713058
H	0.011308	0.381431	-0.949544
H	4.673531	1.732037	-1.006455
H	5.793316	2.691210	-4.077651
H	5.140062	4.141117	-3.342403
H	6.037052	2.985182	-2.356106
H	2.082199	1.924107	-3.724238
H	2.779748	3.462867	-4.208442
H	3.399453	1.976259	-4.895440
H	1.373838	-3.665220	-0.473733
H	0.552284	-3.188018	-1.961243
H	-1.957386	-1.859236	-1.690864
H	-0.070839	-3.247928	1.932473
H	-4.590908	-2.206848	1.053684
H	-4.361869	-1.341114	-0.450718
H	-2.916332	0.878093	-0.268008
H	-4.881534	-0.960061	3.051077
H	-2.824082	3.007248	0.960799
H	-4.782128	1.167309	4.289257
H	-3.753912	3.161065	3.250179

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	1.431946
O1	C10	1.336893
O2	C10	1.202644
O3	C17	1.343654
O3	C18	1.349214
C4	C6	1.517016
C4	C5	1.504499
C4	C7	1.509454
C4	C8	1.510256
C5	C9	1.479188
C5	H26	1.083911
C5	C6	1.508089
C6	H27	1.085024
C6	C10	1.481089
C7	H30	1.089088
C7	H29	1.091530
C7	H28	1.091231
C8	H32	1.091778
C8	H33	1.087453
C8	H31	1.092241
C9	H34	1.086444
C9	C11	1.334156
C11	C13	1.498521
C11	C12	1.499264
C12	H36	1.093052
C12	H35	1.093039
C12	H37	1.089273
C13	H38	1.087957
C13	H39	1.093057
C13	H40	1.093180
C14	H42	1.089370
C14	H41	1.090315
C14	C15	1.486758
C15	C16	1.431161
C15	C17	1.353781
C16	H43	1.078795
C16	C18	1.353437
C17	H44	1.077346
C18	C19	1.485543
C19	H45	1.093218
C19	H46	1.092046
C19	C20	1.511440
C20	C22	1.388021
C20	C21	1.391527
C21	H47	1.084012
C21	C23	1.384641
C22	C24	1.388540
C22	H48	1.083412
C23	H49	1.082359
C23	C25	1.388504
C24	C25	1.385310
C24	H50	1.082145
C25	H51	1.082013

Total SCF energy

	Value	Units
Total Energy	-1079.72956900	Eh
Nuclear Repulsion	2149.66939076	Eh
Electronic Energy	-3229.39895976	Eh
One Electron Energy	-5737.51573317	Eh
Two Electron Energy	2508.11677341	Eh
Potential Energy	-2154.64935547	Eh
Kinetic Energy	1074.91978648	Eh
Virial Ratio	2.00447455
Dispersion correction	-0.025469307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.29719	-13.77099	-0.47380
y	21.64344	-21.06958	0.57386
z	-13.00815	12.20423	-0.80392
μ [Debye]			2.78450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.729569	Eh
Final Single Point Energy	-1079.7550383
Nuclear Repulsion	2149.66939076	Eh
Dispersion correction	-0.025469307	Eh

Report data

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