diniconazole_Z_CONF3_gas

Title:	diniconazole_Z_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209776
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF3_gas
Cl	-1.003314	-0.927057	-2.117192
Cl	-5.483649	-0.118227	0.678051
O	3.353679	0.424050	-1.606590
N	1.232330	-0.814861	0.059103
N	1.973930	-1.742082	-0.565217
N	0.726084	-2.698236	1.023052
C	3.604709	1.232835	0.709951
C	2.716200	1.094513	-0.558230
C	4.856820	2.012786	0.296868
C	4.040155	-0.108467	1.302120
C	2.852016	2.035760	1.771784
C	1.326465	0.547891	-0.292907
C	0.237208	1.312298	-0.358255
C	-1.163448	0.919920	-0.136711
C	0.493265	-1.413663	1.011958
C	-1.820030	-0.072939	-0.865681
C	-1.904071	1.598766	0.830857
C	1.634856	-2.851768	0.039052
C	-3.145180	-0.396939	-0.617002
C	-3.225933	1.293479	1.096110
C	-3.837885	0.286139	0.367324
H	2.552735	2.119029	-0.912555
H	5.427519	1.483028	-0.464388
H	4.601911	2.996872	-0.103479
H	5.508382	2.169540	1.158284
H	4.757448	0.064196	2.106669
H	4.533430	-0.741385	0.564532
H	3.214117	-0.671596	1.737218
H	2.502342	2.994509	1.380780
H	3.505063	2.250024	2.619016
H	1.984187	1.499498	2.159675
H	0.400411	2.365899	-0.554466
H	3.214783	-0.527328	-1.497243
H	-0.172719	-0.877862	1.669339
H	-1.420135	2.382679	1.399943
H	2.058604	-3.803819	-0.237662
H	-3.630254	-1.172280	-1.192475
H	-3.772853	1.830105	1.858140

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	C16	1.721285
Cl2	C21	1.722963
O3	C8	1.398198
O3	H33	0.967662
N4	C12	1.410626
N4	C15	1.346371
N4	N5	1.341449
N5	C18	1.308249
N6	C18	1.348219
N6	C15	1.305548
C7	C8	1.554627
C7	C9	1.531908
C7	C10	1.529499
C7	C11	1.529289
C8	C12	1.516758
C8	H22	1.096312
C9	H24	1.092557
C9	H25	1.091395
C9	H23	1.088968
C10	H26	1.091614
C10	H28	1.090304
C10	H27	1.089927
C11	H29	1.092866
C11	H31	1.091404
C11	H30	1.090954
C12	C13	1.332317
C13	C14	1.471353
C13	H32	1.084071
C14	C16	1.395803
C14	C17	1.394827
C15	H34	1.078317
C16	C19	1.386665
C17	C20	1.382345
C17	H35	1.082854
C18	H36	1.078209
C19	C21	1.383956
C19	H37	1.080564
C20	C21	1.385766
C20	H38	1.080638

Total SCF energy

	Value	Units
Total Energy	-1741.77494748	Eh
Nuclear Repulsion	2005.77739303	Eh
Electronic Energy	-3747.55234051	Eh
One Electron Energy	-6373.40981640	Eh
Two Electron Energy	2625.85747589	Eh
Potential Energy	-3478.70096173	Eh
Kinetic Energy	1736.92601425	Eh
Virial Ratio	2.00279168
Dispersion correction	-0.023179232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.09291	-42.30897	-0.21606
y	14.83065	-13.89285	0.93780
z	12.98042	-12.23344	0.74698
μ [Debye]			3.09656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.77494748	Eh
Final Single Point Energy	-1741.79812671
Nuclear Repulsion	2005.77739303	Eh
Dispersion correction	-0.023179232	Eh

Report data

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