Resmethrin_RR_CONF766_gas

Title:	Resmethrin_RR_CONF766_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409522
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_CONF766_gas
O	1.578635	-1.823573	-0.195958
O	1.804928	-0.025294	1.117470
O	-2.882225	-1.782743	-0.348328
C	4.506064	0.244685	-0.449050
C	3.499561	1.225366	-0.969040
C	3.123551	-0.230383	-0.866050
C	5.640433	-0.168826	-1.355030
C	4.897601	0.298606	1.007385
C	3.625427	1.865060	-2.304064
C	2.113117	-0.646196	0.132011
C	4.328407	2.971695	-2.548407
C	4.383190	3.581918	-3.916048
C	5.103455	3.697721	-1.491292
C	0.579123	-2.367873	0.673082
C	-0.782449	-1.852735	0.369215
C	-1.331510	-0.560242	0.651609
C	-1.777835	-2.539927	-0.238796
C	-2.603481	-0.576367	0.191166
C	-3.690734	0.436968	0.198508
C	-4.845326	0.046314	1.089510
C	-5.984631	-0.547883	0.561817
C	-4.772927	0.254241	2.462890
C	-7.034857	-0.921902	1.387942
C	-5.820458	-0.115384	3.291164
C	-6.956435	-0.705091	2.754729
H	3.042773	1.843219	-0.200168
H	3.096478	-0.793896	-1.792694
H	6.444973	0.568476	-1.316911
H	5.333783	-0.258545	-2.396224
H	6.052737	-1.129211	-1.040870
H	5.179815	-0.690233	1.374377
H	4.104710	0.679303	1.645993
H	5.765891	0.949939	1.127724
H	3.089577	1.400041	-3.126595
H	5.412650	3.647411	-4.276951
H	3.807261	3.010784	-4.643203
H	3.991925	4.602399	-3.906273
H	4.718856	4.711697	-1.354300
H	5.075327	3.196445	-0.525705
H	6.151357	3.802362	-1.783318
H	0.843437	-2.178961	1.714696
H	0.619174	-3.443900	0.504480
H	-0.831893	0.263695	1.132846
H	-1.836460	-3.544050	-0.627780
H	-4.050362	0.607438	-0.820452
H	-3.260338	1.381935	0.534860
H	-6.052829	-0.719464	-0.505643
H	-3.885453	0.708740	2.887722
H	-7.916706	-1.382343	0.961854
H	-5.751226	0.058560	4.357059
H	-7.776555	-0.992113	3.399559

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	1.431963
O1	C10	1.333961
O2	C10	1.204836
O3	C17	1.343504
O3	C18	1.350591
C4	C5	1.498390
C4	C8	1.509110
C4	C7	1.509498
C4	C6	1.520171
C5	C9	1.485712
C5	H26	1.086997
C5	C6	1.507049
C6	H27	1.084873
C6	C10	1.479866
C7	H28	1.091949
C7	H30	1.091343
C7	H29	1.089114
C8	H33	1.092082
C8	H31	1.091847
C8	H32	1.086934
C9	C11	1.333614
C9	H34	1.086248
C11	C12	1.498604
C11	C13	1.498434
C12	H35	1.092853
C12	H36	1.089331
C12	H37	1.092962
C13	H39	1.088314
C13	H40	1.092853
C13	H38	1.093083
C14	H42	1.089892
C14	H41	1.091105
C14	C15	1.487138
C15	C17	1.353774
C15	C16	1.432394
C16	C18	1.352841
C16	H43	1.077069
C17	H44	1.078429
C18	C19	1.486278
C19	C20	1.509827
C19	H46	1.091483
C19	H45	1.093925
C20	C22	1.390916
C20	C21	1.389081
C21	C23	1.387569
C21	H47	1.083311
C22	H48	1.083818
C22	C24	1.385634
C23	C25	1.386097
C23	H49	1.082227
C24	C25	1.387790
C24	H50	1.082212
C25	H51	1.082028

Total SCF energy

	Value	Units
Total Energy	-1079.73275086	Eh
Nuclear Repulsion	2033.47520487	Eh
Electronic Energy	-3113.20795573	Eh
One Electron Energy	-5505.37478924	Eh
Two Electron Energy	2392.16683351	Eh
Potential Energy	-2154.64087303	Eh
Kinetic Energy	1074.90812217	Eh
Virial Ratio	2.00448841
Dispersion correction	-0.022420561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.87089	-29.48105	0.38984
y	15.30745	-15.33142	-0.02397
z	-8.71093	8.28918	-0.42175
μ [Debye]			1.46110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73275086	Eh
Final Single Point Energy	-1079.75517142
Nuclear Repulsion	2033.47520487	Eh
Dispersion correction	-0.022420561	Eh

Report data

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