Resmethrin_RR_CONF658_gas

Title:	Resmethrin_RR_CONF658_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416354
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_CONF658_gas
O	1.181453	-0.042440	0.914661
O	2.153310	-1.625217	-0.332552
O	-2.154983	-2.409110	-0.685922
C	2.884714	0.861196	-2.121787
C	4.069664	0.393891	-1.347857
C	2.770048	0.666892	-0.618000
C	2.840748	2.296474	-2.590246
C	2.207665	-0.095237	-3.072863
C	5.259847	1.252417	-1.116395
C	2.023535	-0.465162	-0.030185
C	6.027454	1.218431	-0.026139
C	7.227316	2.104941	0.116003
C	5.764758	0.306932	1.133024
C	0.386028	-1.038520	1.566690
C	-0.815782	-1.412015	0.772371
C	-2.119738	-0.828980	0.859333
C	-0.906678	-2.364240	-0.186445
C	-2.891123	-1.475085	-0.045532
C	-4.322018	-1.345742	-0.438217
C	-5.034512	-0.354588	0.440040
C	-5.738208	-0.775593	1.562249
C	-4.961244	1.007716	0.169493
C	-6.357956	0.143076	2.396418
C	-5.575951	1.929991	1.002447
C	-6.277041	1.499420	2.119451
H	4.280604	-0.667353	-1.456684
H	2.722605	1.583950	-0.041896
H	1.809325	2.617745	-2.743482
H	3.365177	2.407505	-3.541747
H	3.298653	2.982748	-1.877756
H	1.149522	0.148354	-3.185397
H	2.280075	-1.131111	-2.751275
H	2.670400	-0.019610	-4.058758
H	5.532024	1.935706	-1.916013
H	7.364789	2.751381	-0.749980
H	7.142429	2.741214	1.000615
H	8.139073	1.516303	0.243785
H	5.576092	0.881342	2.043688
H	4.916355	-0.354063	0.971450
H	6.638677	-0.316789	1.336380
H	0.086931	-0.579960	2.508526
H	0.993391	-1.915091	1.795901
H	-2.436900	-0.038338	1.519938
H	-0.186129	-3.048816	-0.601750
H	-4.811436	-2.322397	-0.376501
H	-4.394127	-1.038824	-1.486885
H	-5.799849	-1.833539	1.787961
H	-4.411682	1.349487	-0.699655
H	-6.904713	-0.201847	3.264265
H	-5.508522	2.986390	0.777810
H	-6.760019	2.217358	2.769044

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	1.334365
O1	C14	1.431788
O2	C10	1.205817
O3	C18	1.350705
O3	C17	1.345272
C4	C6	1.520618
C4	C5	1.490452
C4	C8	1.509207
C4	C7	1.510434
C5	C6	1.515329
C5	H26	1.087464
C5	C9	1.485657
C6	C10	1.477956
C6	H27	1.084040
C7	H29	1.092112
C7	H28	1.091114
C7	H30	1.090088
C8	H33	1.091711
C8	H32	1.087059
C8	H31	1.091635
C9	H34	1.086441
C9	C11	1.333804
C11	C12	1.498590
C11	C13	1.497831
C12	H35	1.089362
C12	H36	1.092972
C12	H37	1.092760
C13	H38	1.093092
C13	H39	1.087570
C13	H40	1.092756
C14	C15	1.488217
C14	H42	1.090781
C14	H41	1.089400
C15	C16	1.431011
C15	C17	1.354372
C16	C18	1.353243
C16	H43	1.078010
C17	H44	1.077178
C18	C19	1.489427
C19	H46	1.095036
C19	H45	1.094164
C19	C20	1.503785
C20	C21	1.389887
C20	C22	1.390840
C21	C23	1.387039
C21	H47	1.083511
C22	H48	1.083625
C22	C24	1.386459
C23	C25	1.386696
C23	H49	1.082161
C24	H50	1.082122
C24	C25	1.387305
C25	H51	1.081977

Total SCF energy

	Value	Units
Total Energy	-1079.73275852	Eh
Nuclear Repulsion	2061.28609363	Eh
Electronic Energy	-3141.01885215	Eh
One Electron Energy	-5560.93532123	Eh
Two Electron Energy	2419.91646908	Eh
Potential Energy	-2154.64147033	Eh
Kinetic Energy	1074.90871181	Eh
Virial Ratio	2.00448787
Dispersion correction	-0.022785378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.87498	-25.02351	-0.14853
y	12.53982	-11.85925	0.68057
z	-5.08560	5.39669	0.31109
μ [Debye]			1.93913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73275852	Eh
Final Single Point Energy	-1079.7555439
Nuclear Repulsion	2061.28609363	Eh
Dispersion correction	-0.022785378	Eh

Report data

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