Resmethrin_RS_CONF40_gas

Title:	Resmethrin_RS_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404895
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_RS_CONF40_gas
O	1.667751	1.414807	-1.293992
O	2.819695	1.584144	0.612987
O	-1.226050	1.180795	2.001569
C	4.710174	-0.589495	-0.458409
C	3.478350	-1.372648	-0.148467
C	3.388571	-0.099980	-0.998776
C	5.456064	0.147110	0.627851
C	5.637109	-1.170410	-1.502966
C	2.876540	-1.433123	1.206508
C	2.638570	1.047991	-0.448203
C	1.594882	-1.711857	1.448868
C	1.057654	-1.778046	2.845838
C	0.585736	-1.953520	0.368175
C	0.753213	2.409368	-0.824326
C	-0.245871	1.847445	0.127158
C	-1.504094	1.241029	-0.191518
C	-0.139182	1.774462	1.474907
C	-2.055371	0.857403	0.983998
C	-3.330204	0.175816	1.340575
C	-4.152007	-0.124792	0.118025
C	-3.974077	-1.313842	-0.579776
C	-5.080064	0.796053	-0.354775
C	-4.713995	-1.582232	-1.721613
C	-5.821051	0.532725	-1.496952
C	-5.639886	-0.658562	-2.183589
H	3.347314	-2.276348	-0.738051
H	3.216529	-0.265813	-2.056363
H	6.012910	0.984434	0.204253
H	4.815260	0.546376	1.406851
H	6.179540	-0.527745	1.089963
H	6.205178	-0.383086	-2.002062
H	6.351171	-1.856925	-1.044126
H	5.094348	-1.724924	-2.270487
H	3.533304	-1.247403	2.049758
H	0.247152	-1.058460	2.984322
H	1.824270	-1.568459	3.590743
H	0.640024	-2.765094	3.061609
H	0.092501	-2.919895	0.504510
H	1.013855	-1.931524	-0.631687
H	-0.197369	-1.191641	0.400068
H	0.257407	2.775072	-1.722739
H	1.294258	3.243228	-0.374738
H	-1.937277	1.109476	-1.170104
H	0.635175	2.075697	2.160117
H	-3.903470	0.800902	2.031743
H	-3.113694	-0.750525	1.881902
H	-3.249177	-2.037423	-0.225410
H	-5.223524	1.729382	0.176563
H	-4.569162	-2.514969	-2.250664
H	-6.542466	1.258253	-1.849501
H	-6.220134	-0.867641	-3.072539

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	1.430426
O1	C10	1.338806
O2	C10	1.202660
O3	C18	1.351964
O3	C17	1.345769
C4	C6	1.509389
C4	C7	1.509602
C4	C5	1.492241
C4	C8	1.512538
C5	C9	1.483843
C5	H26	1.086947
C5	C6	1.533222
C6	H27	1.084246
C6	C10	1.477657
C7	H28	1.091157
C7	H30	1.091968
C7	H29	1.084843
C8	H33	1.091404
C8	H32	1.091660
C8	H31	1.091640
C9	C11	1.333821
C9	H34	1.084851
C11	C12	1.498172
C11	C13	1.498224
C12	H37	1.093268
C12	H36	1.089271
C12	H35	1.092655
C13	H38	1.093503
C13	H40	1.093037
C13	H39	1.087885
C14	H42	1.090954
C14	C15	1.489714
C14	H41	1.089362
C15	C17	1.353934
C15	C16	1.432627
C16	H43	1.078232
C16	C18	1.353851
C17	H44	1.076979
C18	C19	1.488928
C19	H45	1.094111
C19	C20	1.503447
C19	H46	1.094541
C20	C21	1.390117
C20	C22	1.390246
C21	H47	1.083801
C21	C23	1.386832
C22	C24	1.386713
C22	H48	1.083515
C23	H49	1.082067
C23	C25	1.387034
C24	H50	1.082184
C24	C25	1.386887
C25	H51	1.081958

Total SCF energy

	Value	Units
Total Energy	-1079.72937025	Eh
Nuclear Repulsion	2188.70219916	Eh
Electronic Energy	-3268.43156941	Eh
One Electron Energy	-5815.84886660	Eh
Two Electron Energy	2547.41729719	Eh
Potential Energy	-2154.64030948	Eh
Kinetic Energy	1074.91093923	Eh
Virial Ratio	2.00448263
Dispersion correction	-0.027419344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84167	-14.32293	-0.48126
y	-12.03557	11.71173	-0.32385
z	0.65941	-1.20997	-0.55055
μ [Debye]			2.03280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72937025	Eh
Final Single Point Energy	-1079.75678959
Nuclear Repulsion	2188.70219916	Eh
Dispersion correction	-0.027419344	Eh

Report data

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