Halofenozide_CONF5_gas

Title:	Halofenozide_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344522
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_CONF5_gas
Cl	5.792088	1.092966	0.014011
O	-3.745446	-0.891007	-0.604240
O	-0.559148	0.223125	-1.896433
N	-2.248668	0.612357	0.236813
N	-0.893170	0.809941	0.267277
C	-3.110658	1.815703	0.068498
C	-4.437141	1.595756	0.800480
C	-2.409987	3.001700	0.733632
C	-3.350903	2.130626	-1.407651
C	-2.669544	-0.658415	-0.110726
C	-1.723449	-1.768896	0.227284
C	-0.110189	0.566432	-0.829318
C	1.350675	0.730250	-0.584279
C	-1.440179	-2.723321	-0.741529
C	-1.201198	-1.914416	1.508038
C	-0.615948	-3.795515	-0.439281
C	-0.392642	-2.997272	1.814589
C	2.225896	-0.074596	-1.306290
C	1.867323	1.663082	0.309723
C	-0.090461	-3.934409	0.837358
C	3.592362	0.026685	-1.120299
C	3.234763	1.782614	0.494858
C	4.088782	0.956147	-0.217784
H	-4.998714	2.530762	0.807162
H	-5.057178	0.839821	0.329127
H	-4.266066	1.305494	1.838514
H	-1.483330	3.279522	0.232956
H	-2.195183	2.809944	1.787222
H	-3.071530	3.866632	0.690940
H	-3.862911	1.314008	-1.910799
H	-3.971043	3.024236	-1.496788
H	-2.415963	2.320378	-1.933781
H	-0.460654	0.828212	1.176607
H	-1.858635	-2.615596	-1.732882
H	-1.448148	-1.194807	2.280238
H	-0.388092	-4.529066	-1.201278
H	-0.000440	-3.110770	2.816553
H	1.828958	-0.790429	-2.013024
H	1.211095	2.335568	0.848609
H	0.547356	-4.776042	1.073022
H	4.269391	-0.609096	-1.673441
H	3.633908	2.517231	1.179957

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	1.724442
O2	C10	1.206325
O3	C12	1.207542
N4	N5	1.370161
N4	C10	1.383033
N4	C6	1.489765
N5	C12	1.369261
N5	H33	1.007117
C6	C9	1.528368
C6	C8	1.529684
C6	C7	1.530925
C7	H24	1.090709
C7	H26	1.091345
C7	H25	1.085383
C8	H29	1.089756
C8	H28	1.092228
C8	H27	1.089291
C9	H30	1.087279
C9	H31	1.091356
C9	H32	1.089464
C10	C11	1.497503
C11	C14	1.389161
C11	C15	1.390774
C12	C13	1.490303
C13	C19	1.391524
C13	C18	1.391075
C14	H34	1.081430
C14	C16	1.385753
C15	H35	1.084027
C15	C17	1.385754
C16	C20	1.387528
C16	H36	1.081968
C17	H37	1.081959
C17	C20	1.387271
C18	C21	1.382780
C18	H38	1.081411
C19	C22	1.385083
C19	H39	1.083176
C20	H40	1.081986
C21	H41	1.080996
C21	C23	1.387395
C22	H42	1.080898
C22	C23	1.385733

Total SCF energy

	Value	Units
Total Energy	-1417.60482286	Eh
Nuclear Repulsion	2061.54602761	Eh
Electronic Energy	-3479.15085047	Eh
One Electron Energy	-6033.23735490	Eh
Two Electron Energy	2554.08650443	Eh
Potential Energy	-2830.41114079	Eh
Kinetic Energy	1412.80631793	Eh
Virial Ratio	2.00339644
Dispersion correction	-0.023727556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.65523	31.60384	0.94861
y	6.59026	-6.02316	0.56711
z	4.29678	-3.03089	1.26589
μ [Debye]			4.27140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.60482286	Eh
Final Single Point Energy	-1417.62855041
Nuclear Repulsion	2061.54602761	Eh
Dispersion correction	-0.023727556	Eh

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