Resmethrin_RR_CONF118_gas

Title:	Resmethrin_RR_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416458
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_CONF118_gas
O	1.641735	-1.889827	-0.347224
O	0.751060	-0.684505	-2.009578
O	-2.258131	-2.664903	1.448350
C	1.813899	1.612710	-0.090087
C	2.567194	1.557080	-1.376610
C	2.391783	0.290581	-0.570618
C	2.479533	2.204562	1.129036
C	0.323768	1.850928	-0.127007
C	3.909313	2.170378	-1.543704
C	1.505739	-0.780386	-1.074971
C	4.821662	1.772085	-2.431105
C	6.142986	2.466579	-2.561926
C	4.608466	0.616756	-3.360683
C	0.745682	-2.974283	-0.615672
C	-0.597405	-2.731902	-0.022661
C	-1.695189	-2.007974	-0.587953
C	-1.010322	-3.104110	1.212313
C	-2.669364	-1.994976	0.350348
C	-3.993688	-1.324455	0.412946
C	-3.956546	-0.111493	1.313871
C	-3.271535	1.031382	0.911887
C	-4.561647	-0.123246	2.563135
C	-3.195567	2.139210	1.739337
C	-4.486540	0.984578	3.396717
C	-3.802535	2.118317	2.988035
H	1.936017	1.587972	-2.261269
H	3.251747	-0.059462	-0.010664
H	2.363329	3.290413	1.144280
H	3.546214	1.984801	1.172372
H	2.024779	1.811340	2.039519
H	-0.141093	1.458679	-1.028985
H	0.123126	2.923904	-0.090915
H	-0.169714	1.392520	0.732321
H	4.142953	3.023317	-0.913240
H	6.969764	1.774040	-2.384568
H	6.280836	2.862500	-3.571176
H	6.242831	3.294774	-1.861322
H	3.637813	0.141190	-3.236393
H	4.690715	0.939166	-4.401769
H	5.377033	-0.146209	-3.212199
H	1.218683	-3.841065	-0.155471
H	0.675745	-3.156366	-1.689134
H	-1.731530	-1.547964	-1.561052
H	-0.536759	-3.665308	2.001988
H	-4.761853	-2.023207	0.754303
H	-4.269145	-1.030494	-0.601723
H	-2.784704	1.049877	-0.056390
H	-5.094293	-1.007514	2.891864
H	-2.659187	3.019628	1.409502
H	-4.961362	0.958772	4.368816
H	-3.741876	2.981807	3.637275

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	C10	1.333780
O1	C14	1.432138
O2	C10	1.205082
O3	C17	1.343742
O3	C18	1.350379
C4	C7	1.509840
C4	C6	1.520817
C4	C5	1.491874
C4	C8	1.509504
C5	H26	1.087180
C5	C6	1.511427
C5	C9	1.485038
C6	C10	1.478654
C6	H27	1.084259
C7	H28	1.092158
C7	H29	1.089946
C7	H30	1.091056
C8	H31	1.087897
C8	H32	1.092171
C8	H33	1.091837
C9	H34	1.086084
C9	C11	1.333604
C11	C12	1.498444
C11	C13	1.498116
C12	H37	1.089368
C12	H36	1.092859
C12	H35	1.092990
C13	H39	1.092965
C13	H40	1.093096
C13	H38	1.088016
C14	H42	1.091039
C14	H41	1.089415
C14	C15	1.488050
C15	C16	1.431348
C15	C17	1.354326
C16	H43	1.076964
C16	C18	1.352625
C17	H44	1.078328
C18	C19	1.485716
C19	C20	1.511397
C19	H45	1.093095
C19	H46	1.091716
C20	C21	1.391759
C20	C22	1.388145
C21	H47	1.083931
C21	C23	1.384820
C22	H48	1.083376
C22	C24	1.388443
C23	H49	1.082419
C23	C25	1.388558
C24	C25	1.385730
C24	H50	1.082173
C25	H51	1.082038

Total SCF energy

	Value	Units
Total Energy	-1079.73162777	Eh
Nuclear Repulsion	2142.12412858	Eh
Electronic Energy	-3221.85575635	Eh
One Electron Energy	-5722.66768942	Eh
Two Electron Energy	2500.81193307	Eh
Potential Energy	-2154.64977710	Eh
Kinetic Energy	1074.91814933	Eh
Virial Ratio	2.00447800
Dispersion correction	-0.025031979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23903	-19.90357	0.33545
y	16.65615	-16.67685	-0.02070
z	-6.35637	6.70250	0.34614
μ [Debye]			1.22631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73162777	Eh
Final Single Point Energy	-1079.75665975
Nuclear Repulsion	2142.12412858	Eh
Dispersion correction	-0.025031979	Eh

Report data

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