tetraconazole_CONF34_water

Title:	tetraconazole_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433128
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF34_water
Cl	-1.444518	1.282724	-2.915156
Cl	-4.999071	2.757886	0.791640
F	3.761134	0.290233	1.781458
F	3.155834	-1.724573	1.297097
F	5.231450	0.434114	-0.522807
F	4.570591	-1.573681	-1.076146
O	2.570214	-0.061678	-0.074143
N	-0.697280	-2.023600	-0.043462
N	-2.032231	-2.049945	-0.053417
N	-1.243948	-3.140016	1.742034
C	0.276893	0.196276	-0.617278
C	0.051471	-1.269484	-1.021723
C	1.314237	0.352543	0.485736
C	-1.024717	0.867161	-0.261762
C	-1.878774	1.374446	-1.239081
C	-1.459297	0.959831	1.057975
C	3.515398	-0.536611	0.737873
C	-3.098353	1.955960	-0.933271
C	-2.670587	1.536837	1.399603
C	-0.246862	-2.669755	1.033308
C	-3.481640	2.031663	0.394294
C	4.817423	-0.754269	-0.030620
C	-2.308180	-2.727964	1.029150
H	0.691538	0.687317	-1.501562
H	-0.496284	-1.318134	-1.960042
H	1.004167	-1.770694	-1.188212
H	1.385977	1.398615	0.788028
H	1.069229	-0.237438	1.371605
H	-0.847414	0.571101	1.861340
H	-3.734221	2.341522	-1.717635
H	-2.971717	1.592104	2.436075
H	0.801658	-2.797519	1.248361
H	5.598899	-1.183674	0.597006
H	-3.325747	-2.942677	1.314742

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	1.733845
Cl2	C21	1.728549
F3	C17	1.353930
F4	C17	1.361349
F5	C22	1.351266
F6	C22	1.351106
O7	C13	1.436148
O7	C17	1.333531
N8	C20	1.334101
N8	N9	1.335248
N8	C12	1.444408
N9	C23	1.306832
N10	C20	1.310579
N10	C23	1.345578
C11	H24	1.093165
C11	C13	1.522216
C11	C12	1.537154
C11	C14	1.506873
C12	H26	1.089293
C12	H25	1.087587
C13	H28	1.092186
C13	H27	1.091235
C14	C16	1.392535
C14	C15	1.393522
C15	C18	1.385298
C16	C19	1.384510
C16	H29	1.082085
C17	C22	1.527490
C18	C21	1.383860
C18	H30	1.080839
C19	C21	1.383223
C19	H31	1.080744
C20	H32	1.077945
C22	H33	1.090416
C23	H34	1.078474

Solvation input


CPCM Dielectric	-0.02967271Eh
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	-2061.43098229	Eh
Nuclear Repulsion	2338.98191536	Eh
Electronic Energy	-4400.41289765	Eh
One Electron Energy	-7489.47478858	Eh
Two Electron Energy	3089.06189094	Eh
Potential Energy	-4117.30640382	Eh
Kinetic Energy	2055.87542153	Eh
Virial Ratio	2.00270228
Dispersion correction	-0.019573834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59291	8.98822	1.39532
y	-6.55977	6.99268	0.43291
z	4.51061	-4.26768	0.24294
μ [Debye]			3.76439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43098229	Eh
Final Single Point Energy	-2061.45055612
CPCM Dielectric	-0.02967271	Eh
Nuclear Repulsion	2338.98191536	Eh
Dispersion correction	-0.019573834	Eh

Report data

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