diniconazole_Z_CONF3_gas

Title:	diniconazole_Z_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466477
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_CONF3_gas
Cl	1.001332	-2.713264	-0.190603
Cl	5.390854	0.345754	0.088129
O	-3.425627	1.504405	-0.848817
N	-1.139357	1.193357	0.605677
N	-0.477001	0.705867	1.670559
N	-0.967598	2.806441	1.963529
C	-3.674727	-0.823043	-0.043738
C	-2.883956	0.204042	-0.893549
C	-5.111833	-0.868238	-0.578364
C	-3.703172	-0.459653	1.440560
C	-3.045153	-2.203962	-0.225034
C	-1.430822	0.355639	-0.523313
C	-0.419487	-0.253002	-1.131087
C	1.004598	-0.093941	-0.806602
C	-1.443394	2.462697	0.769737
C	1.763668	-1.181987	-0.385099
C	1.643242	1.133156	-0.958558
C	-0.377185	1.696190	2.490486
C	3.112262	-1.057401	-0.102757
C	2.991391	1.280989	-0.686915
C	3.718233	0.180436	-0.255715
H	-2.882703	-0.176406	-1.924962
H	-5.144634	-1.051043	-1.654994
H	-5.661690	-1.679779	-0.102011
H	-5.679966	0.040755	-0.363756
H	-2.731211	-0.588172	1.918422
H	-4.392923	-1.118142	1.969564
H	-4.049562	0.561821	1.610148
H	-2.025627	-2.249528	0.158042
H	-3.026505	-2.508375	-1.274034
H	-3.625345	-2.953142	0.313902
H	-0.676312	-0.931994	-1.937688
H	-4.349518	1.475084	-1.113945
H	-1.962968	3.095061	0.070870
H	1.084443	1.981137	-1.334800
H	0.097851	1.658670	3.456721
H	3.683261	-1.912859	0.229375
H	3.479206	2.235126	-0.827069
H	-1.040708	3.719836	2.388980

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	1.721567
Cl2	C21	1.715581
O3	C8	1.409380
O3	H33	0.961627
N4	C12	1.435737
N4	N5	1.345487
N4	C15	1.315514
N5	C18	1.289567
N6	C18	1.363425
N6	H39	1.010269
N6	C15	1.330294
C7	C11	1.528453
C7	C9	1.533995
C7	C10	1.528398
C7	C8	1.549968
C8	C12	1.507201
C8	H22	1.099343
C9	H24	1.089887
C9	H23	1.092532
C9	H25	1.093206
C10	H26	1.090678
C10	H28	1.091859
C10	H27	1.090509
C11	H30	1.092436
C11	H31	1.090113
C11	H29	1.090072
C12	C13	1.327641
C13	C14	1.469221
C13	H32	1.085170
C14	C16	1.392012
C14	C17	1.391662
C15	H34	1.076223
C16	C19	1.383454
C17	C20	1.383167
C17	H35	1.082999
C18	H36	1.077347
C19	C21	1.386664
C19	H37	1.080814
C20	H38	1.080733
C20	C21	1.387606

Total SCF energy

	Value	Units
Total Energy	-1742.15080162	Eh
Nuclear Repulsion	2013.73554586	Eh
Electronic Energy	-3755.88634748	Eh
One Electron Energy	-6368.73121221	Eh
Two Electron Energy	2612.84486473	Eh
Potential Energy	-3479.43800701	Eh
Kinetic Energy	1737.28720539	Eh
Virial Ratio	2.00279953

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.23309	42.55495	-2.67814
y	2.40907	0.88103	3.29010
z	0.71681	0.69113	1.40794
μ [Debye]			11.36145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.15080162	Eh
Dispersion correction	-0.02334997	Eh
Final Single Point Energy	-1742.17415159	Eh
Nuclear Repulsion	2013.73554586	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License