triticonazole_Z_CONF8_gas

Title:	triticonazole_Z_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205589
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF8_gas
Cl	5.905606	0.072509	-0.199036
O	-2.699558	0.095166	1.693189
N	-2.154672	-1.763220	-0.461880
N	-1.252119	-2.007440	-1.416244
N	-1.069495	-3.513581	0.233509
C	-3.165147	1.894150	0.039245
C	-2.462034	0.549625	0.387169
C	-2.386086	2.334801	-1.206562
C	-1.001691	0.839515	0.083468
C	-0.926387	1.959688	-0.918117
C	-2.980690	-0.587422	-0.517572
C	-2.933511	2.894334	1.175810
C	-4.663977	1.775025	-0.205667
C	-0.016212	0.134039	0.643389
C	1.425067	0.190436	0.413383
C	-2.028072	-2.667820	0.519652
C	2.180430	-0.926259	0.784451
C	2.106725	1.272534	-0.147556
C	-0.627830	-3.065408	-0.960974
C	3.549342	-0.975669	0.596722
C	3.477944	1.240872	-0.333661
C	4.195087	0.114804	0.036591
H	-2.511238	3.399048	-1.412383
H	-2.749243	1.806507	-2.091862
H	-0.397047	2.819014	-0.498383
H	-0.378944	1.666317	-1.817089
H	-3.012744	-0.283718	-1.561232
H	-3.994955	-0.852116	-0.213417
H	-3.290801	3.882326	0.881771
H	-3.480579	2.612485	2.076541
H	-1.879160	3.000810	1.441900
H	-4.902856	1.170516	-1.081878
H	-5.172549	1.338508	0.655948
H	-5.099560	2.761232	-0.374819
H	-2.147451	0.599892	2.297651
H	-0.309211	-0.654236	1.331656
H	-2.645405	-2.670341	1.403626
H	1.677774	-1.784289	1.214823
H	1.576661	2.168327	-0.432807
H	0.173342	-3.533117	-1.511248
H	4.110064	-1.854103	0.884285
H	3.987874	2.091801	-0.763734

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	C22	1.727190
O2	C7	1.403082
O2	H35	0.961740
N3	C11	1.438022
N3	C16	1.340796
N3	N4	1.336060
N4	C19	1.310078
N5	C19	1.350080
N5	C16	1.309984
C6	C7	1.556652
C6	C8	1.533996
C6	C12	1.531602
C6	C13	1.523373
C7	C11	1.542866
C7	C9	1.519497
C8	C10	1.534481
C8	H24	1.093039
C8	H23	1.091168
C9	C10	1.504537
C9	C14	1.335057
C10	H25	1.093078
C10	H26	1.092662
C11	H28	1.091470
C11	H27	1.087423
C12	H31	1.092610
C12	H29	1.090983
C12	H30	1.090889
C13	H33	1.091592
C13	H34	1.091306
C13	H32	1.090981
C14	C15	1.460606
C14	H36	1.086709
C15	C17	1.398311
C15	C18	1.396512
C16	H37	1.078201
C17	C20	1.382608
C17	H38	1.083558
C18	C21	1.384153
C18	H39	1.079250
C19	H40	1.078624
C20	C22	1.385592
C20	H41	1.081086
C21	C22	1.385428
C21	H42	1.081236

Total SCF energy

	Value	Units
Total Energy	-1359.59941793	Eh
Nuclear Repulsion	1960.21075275	Eh
Electronic Energy	-3319.81017069	Eh
One Electron Energy	-5751.28944811	Eh
Two Electron Energy	2431.47927742	Eh
Potential Energy	-2714.59796655	Eh
Kinetic Energy	1354.99854862	Eh
Virial Ratio	2.00339548
Dispersion correction	-0.024341663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.42522	35.14557	-1.27965
y	16.25271	-14.73868	1.51403
z	0.57001	-0.41859	0.15142
μ [Debye]			5.05345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59941793	Eh
Final Single Point Energy	-1359.62375959
Nuclear Repulsion	1960.21075275	Eh
Dispersion correction	-0.024341663	Eh

Report data

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