Resmethrin_RR_CONF538_gas

Title:	Resmethrin_RR_CONF538_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405406
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_CONF538_gas
O	1.214564	-0.064837	1.056565
O	2.238505	-1.625017	-0.177321
O	-2.028235	-2.708583	-0.325912
C	2.654065	0.834486	-2.102081
C	3.923764	0.493786	-1.397840
C	2.660642	0.693110	-0.587971
C	2.460550	2.241550	-2.616538
C	1.991516	-0.209142	-2.967478
C	5.049114	1.458195	-1.290543
C	2.037319	-0.465949	0.085336
C	5.869724	1.572334	-0.245356
C	6.995795	2.561055	-0.240317
C	5.748768	0.737354	0.992254
C	0.500904	-1.084274	1.763914
C	-0.697407	-1.547384	1.014102
C	-1.997658	-0.949128	1.013006
C	-0.784104	-2.607102	0.176398
C	-2.763305	-1.696447	0.184670
C	-4.187082	-1.605033	-0.242165
C	-4.891212	-0.477613	0.460985
C	-4.835914	0.816221	-0.045400
C	-5.572818	-0.700763	1.651746
C	-5.450200	1.865123	0.621836
C	-6.191492	0.344564	2.321009
C	-6.131447	1.631313	1.807305
H	4.215740	-0.550182	-1.485422
H	2.578681	1.626859	-0.043330
H	2.896814	2.351848	-3.611729
H	2.917691	2.990563	-1.969831
H	1.397879	2.476197	-2.695892
H	2.380417	-0.141256	-3.985341
H	0.912743	-0.049069	-3.015326
H	2.163600	-1.222447	-2.613920
H	5.225634	2.095279	-2.152769
H	7.033676	3.145026	-1.159119
H	6.903122	3.257208	0.597192
H	7.959335	2.059356	-0.121652
H	5.575287	1.365831	1.869590
H	4.944381	0.007392	0.937559
H	6.678336	0.194563	1.180461
H	0.203941	-0.613634	2.700528
H	1.163532	-1.918011	1.999571
H	-2.315686	-0.078952	1.564129
H	-0.062625	-3.338508	-0.148128
H	-4.696552	-2.551518	-0.037052
H	-4.241117	-1.463410	-1.326495
H	-4.302821	1.004867	-0.969728
H	-5.617311	-1.702988	2.061040
H	-5.398506	2.866142	0.214081
H	-6.721302	0.153106	3.244949
H	-6.614025	2.448111	2.327591

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	1.334579
O1	C14	1.431400
O2	C10	1.205364
O3	C18	1.351089
O3	C17	1.345539
C4	C6	1.520710
C4	C5	1.491364
C4	C8	1.508987
C4	C7	1.510610
C5	C6	1.513636
C5	H26	1.087561
C5	C9	1.485937
C6	C10	1.478273
C6	H27	1.084084
C7	H29	1.090059
C7	H28	1.092198
C7	H30	1.091158
C8	H31	1.091741
C8	H33	1.086924
C8	H32	1.091634
C9	H34	1.086494
C9	C11	1.333733
C11	C12	1.498543
C11	C13	1.497832
C12	H35	1.089337
C12	H36	1.092995
C12	H37	1.092791
C13	H38	1.093068
C13	H39	1.087600
C13	H40	1.092767
C14	C15	1.487494
C14	H42	1.090746
C14	H41	1.089465
C15	C16	1.431281
C15	C17	1.353612
C16	C18	1.353086
C16	H43	1.078000
C17	H44	1.077406
C18	C19	1.489190
C19	H46	1.094874
C19	H45	1.094287
C19	C20	1.503760
C20	C22	1.390070
C20	C21	1.390500
C21	H47	1.083586
C21	C23	1.386631
C22	C24	1.386859
C22	H48	1.083493
C23	H49	1.082116
C23	C25	1.387120
C24	C25	1.386802
C24	H50	1.082137
C25	H51	1.082006

Total SCF energy

	Value	Units
Total Energy	-1079.73297072	Eh
Nuclear Repulsion	2069.57222841	Eh
Electronic Energy	-3149.30519913	Eh
One Electron Energy	-5577.51782984	Eh
Two Electron Energy	2428.21263070	Eh
Potential Energy	-2154.64362714	Eh
Kinetic Energy	1074.91065641	Eh
Virial Ratio	2.00448625
Dispersion correction	-0.022875060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.29767	-23.50274	-0.20507
y	14.10070	-13.39884	0.70186
z	-6.68590	6.94422	0.25832
μ [Debye]			1.97114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73297072	Eh
Final Single Point Energy	-1079.75584578
Nuclear Repulsion	2069.57222841	Eh
Dispersion correction	-0.022875060	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License