Halofenozide_CONF1_gas

Title:	Halofenozide_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344524
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H19ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Halofenozide_CONF1_gas
Cl	5.740389	0.388039	-0.327755
O	-3.868727	-0.890863	0.407855
O	-0.562121	1.209430	1.754689
N	-2.290444	0.589297	-0.305494
N	-0.940378	0.745188	-0.429872
C	-3.186848	1.778152	-0.401601
C	-2.368046	2.977420	-0.875429
C	-4.276379	1.498493	-1.439729
C	-3.802738	2.110649	0.958725
C	-2.728934	-0.649204	0.095450
C	-1.681470	-1.725762	0.067660
C	-0.135730	0.941945	0.656185
C	1.318966	0.803551	0.366391
C	-1.078887	-2.153564	1.242726
C	-1.359620	-2.340834	-1.137435
C	-0.139177	-3.173346	1.206303
C	-0.430779	-3.370113	-1.168245
C	2.214665	1.643684	1.019411
C	1.806840	-0.187831	-0.479228
C	0.187134	-3.782797	0.004014
C	3.575177	1.527682	0.801100
C	3.169048	-0.323402	-0.691794
C	4.043936	0.544086	-0.058378
H	-1.609561	3.276330	-0.153093
H	-1.886047	2.804798	-1.838833
H	-3.045245	3.822133	-1.002079
H	-3.839138	1.264999	-2.412299
H	-4.899097	2.385675	-1.561887
H	-4.925387	0.677543	-1.146380
H	-3.026309	2.271828	1.704754
H	-4.392505	3.025213	0.875197
H	-4.461828	1.321527	1.310656
H	-0.534770	0.599811	-1.340116
H	-1.330216	-1.678507	2.181856
H	-1.844844	-2.024776	-2.053476
H	0.337545	-3.494068	2.122841
H	-0.193617	-3.852834	-2.107335
H	1.842104	2.394440	1.703316
H	1.134600	-0.900158	-0.943241
H	0.916082	-4.581929	-0.018971
H	4.269124	2.190501	1.298765
H	3.546739	-1.104925	-1.335924

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.724780
O2	C10	1.206285
O3	C12	1.208333
N4	N5	1.364716
N4	C10	1.373650
N4	C6	1.492030
N5	C12	1.365903
N5	H33	1.007073
C6	C9	1.529824
C6	C8	1.530685
C6	C7	1.527479
C7	H26	1.090036
C7	H25	1.090994
C7	H24	1.089227
C8	H28	1.090776
C8	H27	1.091600
C8	H29	1.086841
C9	H32	1.086724
C9	H30	1.088752
C9	H31	1.091435
C10	C11	1.502308
C11	C14	1.388129
C11	C15	1.390739
C12	C13	1.489723
C13	C18	1.390876
C13	C19	1.391377
C14	H34	1.082040
C14	C16	1.387205
C15	H35	1.083728
C15	C17	1.386762
C16	H36	1.081743
C16	C20	1.386870
C17	H37	1.082199
C17	C20	1.387918
C18	C21	1.382790
C18	H38	1.081740
C19	H39	1.083801
C19	C22	1.385343
C20	H40	1.081899
C21	H41	1.081000
C21	C23	1.387767
C22	H42	1.080894
C22	C23	1.385345

Total SCF energy

	Value	Units
Total Energy	-1417.60443641	Eh
Nuclear Repulsion	2074.31095390	Eh
Electronic Energy	-3491.91539031	Eh
One Electron Energy	-6058.56521918	Eh
Two Electron Energy	2566.64982887	Eh
Potential Energy	-2830.42139632	Eh
Kinetic Energy	1412.81695991	Eh
Virial Ratio	2.00338860
Dispersion correction	-0.025057751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.48549	31.43651	0.95102
y	7.39994	-7.16116	0.23877
z	-4.45230	3.20384	-1.24846
μ [Debye]			4.03506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.60443641	Eh
Final Single Point Energy	-1417.62949416
Nuclear Repulsion	2074.3109539	Eh
Dispersion correction	-0.025057751	Eh

Report data

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