diniconazole_Z_CONF1_gas

Title:	diniconazole_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465446
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF1_gas
Cl	1.079219	1.762992	-1.507612
Cl	5.414086	-0.645383	0.458756
O	-3.477028	0.701924	-1.140570
N	-1.209709	0.904922	0.359901
N	-0.476332	0.784840	1.481450
N	-1.112355	2.846456	1.192918
C	-3.626407	-1.340326	0.245261
C	-2.867126	-0.531125	-0.839334
C	-3.666684	-0.621530	1.593442
C	-2.952450	-2.702155	0.412119
C	-5.060701	-1.564675	-0.250836
C	-1.431964	-0.217087	-0.496710
C	-0.395125	-0.945283	-0.900397
C	1.030080	-0.798970	-0.582369
C	-1.592139	2.149943	0.168199
C	1.783864	0.354592	-0.786275
C	1.694637	-1.916541	-0.075226
C	-0.421623	1.972974	1.979224
C	3.131442	0.409201	-0.472873
C	3.033346	-1.883692	0.257606
C	3.748270	-0.711160	0.059435
H	-2.826006	-1.166780	-1.735213
H	-4.329360	-1.152913	2.277254
H	-2.688540	-0.591203	2.075738
H	-4.050470	0.396710	1.507920
H	-3.513595	-3.315591	1.117030
H	-1.937582	-2.614958	0.802184
H	-2.909483	-3.255152	-0.529180
H	-5.660649	-0.651337	-0.255521
H	-5.580730	-2.257059	0.411106
H	-5.086522	-2.002939	-1.251431
H	-0.646545	-1.812281	-1.502534
H	-4.384574	0.550099	-1.419392
H	-2.164380	2.525172	-0.661716
H	1.139663	-2.834351	0.072488
H	0.083272	2.241871	2.891955
H	3.698063	1.311089	-0.656213
H	3.520170	-2.760883	0.659056
H	-1.228425	3.839170	1.337904

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.732178
Cl2	C21	1.714272
O3	C8	1.408238
O3	H33	0.961474
N4	C12	1.429015
N4	N5	1.345412
N4	C15	1.316465
N5	C18	1.289354
N6	C18	1.363216
N6	H39	1.009938
N6	C15	1.328673
C7	C10	1.528607
C7	C11	1.534159
C7	C9	1.528359
C7	C8	1.551664
C8	C12	1.508543
C8	H22	1.099249
C9	H23	1.090461
C9	H24	1.091006
C9	H25	1.091521
C10	H27	1.090739
C10	H26	1.089994
C10	H28	1.092564
C11	H31	1.092672
C11	H30	1.089951
C11	H29	1.092770
C12	C13	1.329762
C13	C14	1.467569
C13	H32	1.085111
C14	C16	1.393009
C14	C17	1.395634
C15	H34	1.075647
C16	C19	1.384619
C17	C20	1.379854
C17	H35	1.082678
C18	H36	1.077173
C19	H37	1.080775
C19	C21	1.385293
C20	C21	1.387523
C20	H38	1.080566

Total SCF energy

	Value	Units
Total Energy	-1742.15188321	Eh
Nuclear Repulsion	2030.69138743	Eh
Electronic Energy	-3772.84327065	Eh
One Electron Energy	-6402.46484366	Eh
Two Electron Energy	2629.62157301	Eh
Potential Energy	-3479.44781415	Eh
Kinetic Energy	1737.29593093	Eh
Virial Ratio	2.00279512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.19469	42.41488	-2.77981
y	-14.19956	16.18104	1.98148
z	6.40566	-5.39372	1.01195
μ [Debye]			9.05025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.15188321	Eh
Dispersion correction	-0.02325	Eh
Final Single Point Energy	-1742.17513322	Eh
Nuclear Repulsion	2030.69138743	Eh

Report data

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