azaconazole_CONF3_water

Title:	azaconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465159
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_CONF3_water
Cl	-0.614617	2.211459	0.978919
Cl	-5.279618	0.121336	-0.516603
O	1.199773	-0.114524	1.244758
O	1.081324	-1.805847	-0.192644
N	2.847509	0.365453	-0.878311
N	3.645279	-0.676023	-1.133900
N	4.840793	0.821804	-0.101993
C	0.714905	-0.467363	-0.010743
C	1.415268	0.361306	-1.088968
C	-0.797755	-0.290260	-0.120149
C	1.012615	-1.257371	2.067942
C	1.168135	-2.423280	1.091208
C	-1.461869	0.862232	0.299378
C	-1.569648	-1.302886	-0.680502
C	-2.836773	0.996074	0.183278
C	-2.944121	-1.195884	-0.808685
C	3.595809	1.247578	-0.235790
C	-3.566520	-0.041377	-0.370044
C	4.841356	-0.374997	-0.668018
H	1.102650	1.402353	-1.075520
H	1.196972	-0.041220	-2.077387
H	0.023241	-1.244091	2.533149
H	1.768282	-1.247141	2.851071
H	2.137499	-2.915785	1.170892
H	0.381930	-3.169631	1.213588
H	-1.092200	-2.206559	-1.030931
H	-3.326963	1.898443	0.521350
H	-3.512361	-2.004765	-1.245774
H	3.201780	2.191337	0.105614
H	5.682266	-1.042851	-0.761643
H	3.315240	-1.504695	-1.620905

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	1.732058
Cl2	C18	1.727038
O3	C8	1.391357
O3	C11	1.420830
O4	C12	1.427248
O4	C8	1.399604
N5	C17	1.323227
N5	C9	1.447656
N5	N6	1.336576
N6	C19	1.318432
N6	H31	1.016266
N7	C17	1.322562
N7	C19	1.323902
C8	C10	1.526917
C8	C9	1.529631
C9	H21	1.089336
C9	H20	1.087056
C10	C13	1.394736
C10	C14	1.391124
C11	H22	1.093369
C11	H23	1.088314
C11	C12	1.528901
C12	H24	1.090219
C12	H25	1.090933
C13	C15	1.386273
C14	C16	1.384578
C14	H26	1.080455
C15	H27	1.081133
C15	C18	1.383835
C16	H28	1.080848
C16	C18	1.382994
C17	H29	1.078191
C19	H30	1.077926

Solvation input


CPCM Dielectric	-0.11352528Eh
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	-1699.52230536	Eh
Nuclear Repulsion	1747.22187135	Eh
Electronic Energy	-3446.74417671	Eh
One Electron Energy	-5783.02004152	Eh
Two Electron Energy	2336.27586480	Eh
Potential Energy	-3394.43722297	Eh
Kinetic Energy	1694.91491761	Eh
Virial Ratio	2.00271836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.43952	-13.42776	5.01177
y	-12.50175	10.44546	-2.05629
z	-0.07206	-1.66256	-1.73462
μ [Debye]			14.45813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.52230536	Eh
Dispersion correction	-0.01711532	Eh
Final Single Point Energy	-1699.53942068	Eh
CPCM Dielectric	-0.11352528	Eh
Nuclear Repulsion	1747.22187135	Eh

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