Resmethrin_RR_CONF108_gas

Title:	Resmethrin_RR_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409652
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_CONF108_gas
O	1.639403	-1.840734	-0.402868
O	0.676320	-0.670534	-2.050039
O	-2.181926	-2.735391	1.468712
C	1.633468	1.668901	-0.146179
C	2.418420	1.644959	-1.416649
C	2.278893	0.373936	-0.616354
C	2.251010	2.286338	1.085276
C	0.134691	1.840232	-0.211558
C	3.735642	2.323180	-1.535012
C	1.443922	-0.734769	-1.123871
C	4.806143	1.838329	-2.165676
C	6.085636	2.615569	-2.240633
C	4.830189	0.504914	-2.848255
C	0.782337	-2.958670	-0.660103
C	-0.557996	-2.764828	-0.043428
C	-1.692380	-2.083210	-0.588180
C	-0.927204	-3.136622	1.205284
C	-2.642743	-2.091102	0.374152
C	-3.981457	-1.452381	0.471350
C	-3.916080	-0.171562	1.270597
C	-3.530651	1.015446	0.656339
C	-4.182072	-0.163176	2.634075
C	-3.417865	2.187569	1.386584
C	-4.067696	1.008017	3.369448
C	-3.685918	2.186943	2.748069
H	1.809563	1.660019	-2.317943
H	3.142537	0.061734	-0.039757
H	1.811620	1.857782	1.987390
H	2.069711	3.363060	1.110253
H	3.328886	2.131406	1.133425
H	-0.290239	1.474724	-1.143514
H	-0.116497	2.899465	-0.126182
H	-0.361781	1.319340	0.608963
H	3.808807	3.310970	-1.087986
H	6.912804	2.053419	-1.799648
H	6.364335	2.814871	-3.278321
H	6.016548	3.571609	-1.723026
H	5.579923	-0.150695	-2.397609
H	3.871189	-0.006493	-2.817693
H	5.111650	0.618981	-3.897971
H	1.294803	-3.807290	-0.208253
H	0.702748	-3.142353	-1.732572
H	-1.767390	-1.631962	-1.563112
H	-0.414015	-3.674625	1.986356
H	-4.702316	-2.142105	0.917669
H	-4.333498	-1.244452	-0.540473
H	-3.307378	1.020362	-0.404230
H	-4.478310	-1.080758	3.127836
H	-3.118056	3.102112	0.891592
H	-4.276435	0.998650	4.431211
H	-3.598247	3.100880	3.320581

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	1.334622
O1	C14	1.431961
O2	C10	1.204627
O3	C17	1.343394
O3	C18	1.351119
C4	C7	1.509658
C4	C6	1.521372
C4	C5	1.493592
C4	C8	1.509954
C5	H26	1.087780
C5	C6	1.508456
C5	C9	1.486293
C6	C10	1.477828
C6	H27	1.084350
C7	H29	1.092165
C7	H30	1.090018
C7	H28	1.091116
C8	H31	1.087522
C8	H32	1.091952
C8	H33	1.091360
C9	H34	1.086699
C9	C11	1.333713
C11	C12	1.498941
C11	C13	1.498161
C12	H36	1.092790
C12	H35	1.093018
C12	H37	1.089359
C13	H40	1.092765
C13	H38	1.093163
C13	H39	1.087268
C14	H41	1.089470
C14	H42	1.090992
C14	C15	1.488071
C15	C16	1.431148
C15	C17	1.354189
C16	H43	1.076914
C16	C18	1.352529
C17	H44	1.078371
C18	C19	1.486461
C19	H45	1.092958
C19	H46	1.091308
C19	C20	1.511148
C20	C22	1.389206
C20	C21	1.390991
C21	H47	1.083827
C21	C23	1.385587
C22	C24	1.387641
C22	H48	1.083288
C23	H49	1.082262
C23	C25	1.387622
C24	C25	1.386266
C24	H50	1.082128
C25	H51	1.082006

Total SCF energy

	Value	Units
Total Energy	-1079.73104303	Eh
Nuclear Repulsion	2153.15490088	Eh
Electronic Energy	-3232.88594391	Eh
One Electron Energy	-5744.80674234	Eh
Two Electron Energy	2511.92079843	Eh
Potential Energy	-2154.65153862	Eh
Kinetic Energy	1074.92049560	Eh
Virial Ratio	2.00447526
Dispersion correction	-0.025408976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98288	-19.63818	0.34470
y	16.82494	-16.82581	-0.00087
z	-5.08399	5.47587	0.39188
μ [Debye]			1.32659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73104303	Eh
Final Single Point Energy	-1079.756452
Nuclear Repulsion	2153.15490088	Eh
Dispersion correction	-0.025408976	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License