tetraconazole_CONF69_water

Title:	tetraconazole_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205861
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF69_water
Cl	-2.531881	0.139858	-2.398671
Cl	-4.263689	4.720440	-0.261654
F	3.630674	0.458902	0.913097
F	2.698810	-1.022730	2.174176
F	4.981936	-1.865049	0.960208
F	4.104147	-1.494219	-1.004398
O	1.823895	-0.613576	0.157257
N	-0.401270	-2.353245	0.482194
N	-0.154980	-2.954224	-0.681086
N	0.905739	-4.011594	0.988148
C	-0.443073	0.049880	-0.154376
C	-1.149454	-1.120425	0.546588
C	0.884603	0.419940	0.492957
C	-1.390104	1.224223	-0.182288
C	-2.375952	1.344151	-1.162599
C	-1.346307	2.224846	0.785970
C	2.945255	-0.708933	0.874091
C	-3.264000	2.406892	-1.198369
C	-2.216427	3.302748	0.776786
C	0.245565	-2.981536	1.461701
C	-3.169556	3.383773	-0.222438
C	3.817936	-1.812899	0.277217
C	0.630002	-3.938281	-0.327668
H	-0.231150	-0.240628	-1.186432
H	-1.312122	-0.890531	1.599553
H	-2.127892	-1.291712	0.100611
H	1.242436	1.370877	0.094898
H	0.786065	0.511347	1.576933
H	-0.612478	2.179767	1.579650
H	-4.012837	2.469467	-1.975534
H	-2.145659	4.064049	1.540903
H	0.191506	-2.672839	2.493179
H	3.330320	-2.787464	0.313448
H	1.011627	-4.644240	-1.048454

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	C15	1.732775
Cl2	C21	1.727815
F3	C17	1.354681
F4	C17	1.359936
F5	C22	1.350590
F6	C22	1.351300
O7	C13	1.436356
O7	C17	1.334313
N8	C12	1.443527
N8	N9	1.332312
N8	C20	1.331382
N9	C23	1.307467
N10	C23	1.346394
N10	C20	1.311908
C11	C12	1.536209
C11	C13	1.522730
C11	C14	1.508883
C11	H24	1.092907
C12	H25	1.089976
C12	H26	1.088841
C13	H28	1.092277
C13	H27	1.091227
C14	C15	1.395453
C14	C16	1.393086
C15	C18	1.385398
C16	C19	1.385304
C16	H29	1.081880
C17	C22	1.528585
C18	C21	1.384073
C18	H30	1.081045
C19	C21	1.383282
C19	H31	1.080954
C20	H32	1.078037
C22	H33	1.090348
C23	H34	1.078679

Solvation input


CPCM Dielectric	-0.03136328Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43142839	Eh
Nuclear Repulsion	2332.50888486	Eh
Electronic Energy	-4393.94031325	Eh
One Electron Energy	-7476.46759503	Eh
Two Electron Energy	3082.52728178	Eh
Potential Energy	-4117.30297823	Eh
Kinetic Energy	2055.87154984	Eh
Virial Ratio	2.00270439
Dispersion correction	-0.019272903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77394	7.25334	-1.52060
y	-4.77278	6.03557	1.26279
z	5.46997	-4.24352	1.22645
μ [Debye]			5.91264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43142839	Eh
Final Single Point Energy	-2061.45070129
CPCM Dielectric	-0.03136328	Eh
Nuclear Repulsion	2332.50888486	Eh
Dispersion correction	-0.019272903	Eh

Report data

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