azaconazole_CONF15_water

Title:	azaconazole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466209
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF15_water
Cl	-0.835290	1.422717	-2.325861
Cl	-4.376141	-1.192375	0.673262
O	1.188930	2.384273	-0.396758
O	1.847597	1.044082	1.296152
N	2.114390	-1.166213	-0.425396
N	1.206264	-2.091971	-0.785511
N	2.573266	-2.884445	0.711576
C	1.193978	1.060757	0.056887
C	2.027157	0.195563	-0.909396
C	-0.229912	0.538068	0.191938
C	2.093686	3.131059	0.411047
C	2.030710	2.390161	1.724842
C	-1.184577	0.645089	-0.818387
C	-0.602022	-0.135245	1.351447
C	-2.460599	0.122144	-0.677698
C	-1.868084	-0.670477	1.517233
C	2.939247	-1.631049	0.485749
C	-2.789624	-0.533486	0.495532
C	1.504271	-3.136536	-0.083094
H	3.037162	0.597677	-0.985412
H	1.594845	0.162907	-1.905908
H	1.741963	4.159629	0.471166
H	3.100802	3.122277	-0.016253
H	2.948725	2.452396	2.306271
H	1.190020	2.718490	2.342441
H	0.110944	-0.253988	2.154350
H	-3.184012	0.224740	-1.474724
H	-2.122611	-1.186273	2.432406
H	3.764985	-1.111679	0.942991
H	0.989121	-4.081254	-0.117796
H	3.027990	-3.528164	1.349766

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	C13	1.731815
Cl2	C18	1.727067
O3	C8	1.399112
O3	C11	1.424367
O4	C12	1.424512
O4	C8	1.401169
N5	N6	1.345884
N5	C9	1.447860
N5	C17	1.314019
N6	C19	1.293566
N7	C17	1.325119
N7	H31	1.014118
N7	C19	1.355655
C8	C10	1.522795
C8	C9	1.541574
C9	H20	1.089763
C9	H21	1.086737
C10	C13	1.394129
C10	C14	1.391502
C11	H22	1.088705
C11	H23	1.094050
C11	C12	1.509620
C12	H24	1.088432
C12	H25	1.093612
C13	C15	1.386181
C14	C16	1.384511
C14	H26	1.080312
C15	H27	1.081251
C15	C18	1.383682
C16	H28	1.080912
C16	C18	1.382706
C17	H29	1.077339
C19	H30	1.076604

Solvation input


CPCM Dielectric	-0.11808538Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.53112073	Eh
Nuclear Repulsion	1774.46995516	Eh
Electronic Energy	-3474.00107589	Eh
One Electron Energy	-5839.39779129	Eh
Two Electron Energy	2365.39671541	Eh
Potential Energy	-3394.45142364	Eh
Kinetic Energy	1694.92030291	Eh
Virial Ratio	2.00272037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.42554	-16.08944	6.33610
y	2.66699	-5.83273	-3.16574
z	9.22544	-6.98131	2.24413
μ [Debye]			18.88544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53112073	Eh
Dispersion correction	-0.01737847	Eh
Final Single Point Energy	-1699.5484992	Eh
CPCM Dielectric	-0.11808538	Eh
Nuclear Repulsion	1774.46995516	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License