Resmethrin_RR_CONF88_gas

Title:	Resmethrin_RR_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409506
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_CONF88_gas
O	1.736460	-2.036902	-0.205735
O	0.737803	-0.821858	-1.797075
O	-2.113292	-2.830121	1.651835
C	1.923316	1.517727	-0.046933
C	2.696662	1.356766	-1.322166
C	2.452656	0.151155	-0.442573
C	2.579801	2.160216	1.151540
C	0.448010	1.825067	-0.138071
C	4.068204	1.868668	-1.496646
C	1.546346	-0.920320	-0.910044
C	4.554373	2.512760	-2.560372
C	5.983113	2.968076	-2.594686
C	3.768679	2.844671	-3.792771
C	0.856977	-3.138261	-0.459604
C	-0.484629	-2.924643	0.147688
C	-1.632097	-2.307966	-0.442903
C	-0.849791	-3.220275	1.418014
C	-2.586450	-2.273726	0.515180
C	-3.944185	-1.673936	0.556450
C	-3.964098	-0.349344	1.286564
C	-3.209498	0.719641	0.811017
C	-4.723755	-0.171995	2.434597
C	-3.222168	1.940340	1.464593
C	-4.736973	1.049857	3.094709
C	-3.988228	2.109970	2.610491
H	2.074984	1.366183	-2.210490
H	3.291040	-0.199933	0.149340
H	2.058242	1.874829	2.066573
H	2.542723	3.248045	1.071241
H	3.624403	1.876298	1.270820
H	-0.015135	1.410925	-1.030505
H	0.302522	2.907012	-0.157755
H	-0.086811	1.434717	0.730474
H	4.750620	1.691880	-0.670352
H	6.519752	2.515572	-3.432616
H	6.048361	4.050432	-2.732164
H	6.518081	2.714770	-1.680150
H	4.232586	2.400182	-4.676697
H	2.735785	2.507173	-3.758477
H	3.756024	3.924614	-3.959575
H	1.355646	-3.993732	-0.005350
H	0.777082	-3.323684	-1.531896
H	-1.714109	-1.927354	-1.447166
H	-0.327901	-3.692419	2.235152
H	-4.653250	-2.364837	1.019511
H	-4.279477	-1.532365	-0.473502
H	-2.598960	0.591565	-0.075357
H	-5.310035	-0.997139	2.821080
H	-2.631948	2.761660	1.078828
H	-5.332494	1.170426	3.990243
H	-3.998010	3.062885	3.122951

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	1.432107
O1	C10	1.333773
O2	C10	1.204268
O3	C17	1.342880
O3	C18	1.351088
C4	C6	1.517976
C4	C5	1.500064
C4	C7	1.510001
C4	C8	1.509732
C5	C9	1.474318
C5	H26	1.084293
C5	C6	1.512191
C6	H27	1.084671
C6	C10	1.479184
C7	H28	1.091217
C7	H30	1.089050
C7	H29	1.091419
C8	H31	1.087408
C8	H32	1.091860
C8	H33	1.092143
C9	H34	1.086143
C9	C11	1.335188
C11	C12	1.499929
C11	C13	1.498762
C12	H37	1.089372
C12	H36	1.093001
C12	H35	1.093100
C13	H38	1.092751
C13	H40	1.092822
C13	H39	1.087176
C14	H41	1.089426
C14	H42	1.091135
C14	C15	1.488067
C15	C16	1.430305
C15	C17	1.354426
C16	H43	1.077096
C16	C18	1.352732
C17	H44	1.078426
C18	C19	1.484889
C19	H45	1.092951
C19	H46	1.092366
C19	C20	1.512616
C20	C22	1.387988
C20	C21	1.392227
C21	H47	1.083891
C21	C23	1.384712
C22	C24	1.388829
C22	H48	1.083492
C23	H49	1.082470
C23	C25	1.388778
C24	H50	1.082203
C24	C25	1.385253
C25	H51	1.082016

Total SCF energy

	Value	Units
Total Energy	-1079.73251642	Eh
Nuclear Repulsion	2124.85510760	Eh
Electronic Energy	-3204.58762402	Eh
One Electron Energy	-5688.08504045	Eh
Two Electron Energy	2483.49741643	Eh
Potential Energy	-2154.65074314	Eh
Kinetic Energy	1074.91822671	Eh
Virial Ratio	2.00447875
Dispersion correction	-0.024017941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72111	-18.41920	0.30191
y	21.56310	-21.45097	0.11214
z	-7.88387	8.15079	0.26692
μ [Debye]			1.06321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73251642	Eh
Final Single Point Energy	-1079.75653436
Nuclear Repulsion	2124.8551076	Eh
Dispersion correction	-0.024017941	Eh

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