Resmethrin_RR_CONF197_gas

Title:	Resmethrin_RR_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416442
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_CONF197_gas
O	1.322784	-1.580595	-0.381428
O	2.612152	-1.034945	1.363362
O	-1.455765	-0.140753	2.699147
C	4.611372	-0.262665	-0.946994
C	4.013019	0.955464	-0.329028
C	3.101158	-0.153845	-0.805124
C	5.133029	-0.180150	-2.361927
C	5.397984	-1.213752	-0.078975
C	4.028646	2.272606	-1.016374
C	2.351536	-0.950903	0.189274
C	3.029129	3.155768	-1.033041
C	3.163847	4.468956	-1.743724
C	1.712014	2.930813	-0.355176
C	0.463926	-2.333637	0.481814
C	-0.517835	-1.467474	1.190308
C	-1.824178	-1.094893	0.739102
C	-0.358098	-0.852600	2.386473
C	-2.346817	-0.292066	1.695180
C	-3.648549	0.419797	1.824890
C	-4.631769	-0.050082	0.788036
C	-4.806943	0.647305	-0.400578
C	-5.359444	-1.218108	0.991972
C	-5.695574	0.192257	-1.364681
C	-6.249685	-1.674889	0.033729
C	-6.420853	-0.968977	-1.148855
H	4.108860	0.997705	0.753636
H	2.567256	0.023398	-1.731937
H	4.549630	0.499997	-2.982680
H	5.112634	-1.163083	-2.835717
H	6.168187	0.168086	-2.370810
H	5.037336	-1.246303	0.946464
H	6.445422	-0.905182	-0.054489
H	5.364661	-2.228865	-0.481340
H	4.954426	2.539618	-1.519109
H	4.141818	4.584891	-2.209571
H	2.405408	4.572681	-2.524056
H	3.017856	5.305562	-1.055899
H	1.657591	1.983779	0.176346
H	1.514434	3.727015	0.366879
H	0.892268	2.958867	-1.077558
H	1.054709	-2.917688	1.188424
H	-0.052948	-3.027293	-0.180151
H	-2.310351	-1.397007	-0.174565
H	0.458985	-0.830410	3.088256
H	-3.496760	1.500265	1.734749
H	-4.055559	0.256949	2.827370
H	-4.242906	1.555765	-0.575226
H	-5.224080	-1.776072	1.910926
H	-5.822440	0.748635	-2.284104
H	-6.812257	-2.582225	0.210424
H	-7.117460	-1.322638	-1.897435

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	1.334370
O1	C14	1.431746
O2	C10	1.205598
O3	C17	1.345126
O3	C18	1.350859
C4	C6	1.520761
C4	C7	1.510288
C4	C8	1.508901
C4	C5	1.491223
C5	C9	1.485783
C5	H26	1.087718
C5	C6	1.512853
C6	H27	1.084181
C6	C10	1.478534
C7	H28	1.090087
C7	H29	1.091352
C7	H30	1.092199
C8	H33	1.092457
C8	H31	1.087498
C8	H32	1.092219
C9	H34	1.086787
C9	C11	1.333899
C11	C12	1.499227
C11	C13	1.498298
C12	H35	1.089441
C12	H36	1.093118
C12	H37	1.092852
C13	H39	1.092858
C13	H38	1.087360
C13	H40	1.092980
C14	C15	1.488643
C14	H41	1.090614
C14	H42	1.089273
C15	C17	1.354399
C15	C16	1.431410
C16	H43	1.078158
C16	C18	1.353428
C17	H44	1.077319
C18	C19	1.489322
C19	H45	1.094795
C19	H46	1.094140
C19	C20	1.504186
C20	C21	1.389186
C20	C22	1.391181
C21	C23	1.387886
C21	H47	1.083485
C22	H48	1.083570
C22	C24	1.385427
C23	H49	1.082123
C23	C25	1.386028
C24	H50	1.082112
C24	C25	1.387846
C25	H51	1.081993

Total SCF energy

	Value	Units
Total Energy	-1079.73283073	Eh
Nuclear Repulsion	2083.22864771	Eh
Electronic Energy	-3162.96147844	Eh
One Electron Energy	-5604.81115136	Eh
Two Electron Energy	2441.84967292	Eh
Potential Energy	-2154.63684193	Eh
Kinetic Energy	1074.90401120	Eh
Virial Ratio	2.00449233
Dispersion correction	-0.023027916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.96440	-19.36423	-0.39983
y	11.53116	-11.41331	0.11785
z	-12.40596	11.72605	-0.67991
μ [Debye]			2.02712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73283073	Eh
Final Single Point Energy	-1079.75585865
Nuclear Repulsion	2083.22864771	Eh
Dispersion correction	-0.023027916	Eh

Report data

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