tetraconazole_CONF78_water

Title:	tetraconazole_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433083
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_CONF78_water
Cl	-0.989400	0.782489	-2.817567
Cl	-3.327931	3.283746	1.284086
F	4.123718	-1.160656	-0.091824
F	2.956920	0.157102	-1.336278
F	3.022253	2.089804	0.627378
F	4.978588	1.402563	-0.055317
O	2.123912	-0.483813	0.641460
N	-1.605166	-2.710639	-0.070643
N	-1.224228	-3.392048	1.014370
N	-3.353764	-2.716144	1.222239
C	0.215822	-1.151471	-0.753913
C	-0.681549	-2.347321	-1.117381
C	1.326730	-1.590295	0.193549
C	-0.620996	-0.007981	-0.241047
C	-1.231652	0.900100	-1.103902
C	-0.896848	0.138721	1.116666
C	3.221200	-0.147439	-0.039554
C	-2.060406	1.916240	-0.653220
C	-1.723645	1.137048	1.600384
C	-2.865573	-2.303161	0.078070
C	-2.296550	2.023624	0.705211
C	3.880605	1.047025	0.647807
C	-2.304443	-3.369670	1.752544
H	0.681834	-0.860581	-1.695789
H	-1.272915	-2.104136	-1.998330
H	-0.076476	-3.217310	-1.370448
H	0.939202	-2.044438	1.102885
H	1.937596	-2.348212	-0.300231
H	-0.466604	-0.546583	1.834653
H	-2.513169	2.605670	-1.351875
H	-1.914239	1.216719	2.661210
H	-3.389048	-1.731383	-0.672114
H	4.161187	0.821627	1.676647
H	-2.338408	-3.855721	2.714838

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	1.734695
Cl2	C21	1.728222
F3	C17	1.357895
F4	C17	1.357970
F5	C22	1.350768
F6	C22	1.351428
O7	C17	1.334529
O7	C13	1.435418
N8	C12	1.442473
N8	N9	1.336669
N8	C20	1.332959
N9	C23	1.308536
N10	C23	1.345137
N10	C20	1.310728
C11	C12	1.538649
C11	H24	1.090374
C11	C13	1.524588
C11	C14	1.506939
C12	H26	1.089512
C12	H25	1.088542
C13	H27	1.087803
C13	H28	1.091519
C14	C16	1.393198
C14	C15	1.393568
C15	C18	1.386538
C16	C19	1.383558
C16	H29	1.081784
C17	C22	1.527751
C18	C21	1.382979
C18	H30	1.080938
C19	C21	1.384042
C19	H31	1.080752
C20	H32	1.078764
C22	H33	1.089974
C23	H34	1.078614

Solvation input


CPCM Dielectric	-0.03061036Eh
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	-2061.43148702	Eh
Nuclear Repulsion	2384.56333540	Eh
Electronic Energy	-4445.99482241	Eh
One Electron Energy	-7581.05220100	Eh
Two Electron Energy	3135.05737858	Eh
Potential Energy	-4117.31259779	Eh
Kinetic Energy	2055.88111078	Eh
Virial Ratio	2.00269976
Dispersion correction	-0.020005097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21249	12.52777	0.31527
y	-19.16898	18.16987	-0.99911
z	5.32577	-5.56631	-0.24055
μ [Debye]			2.73226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43148702	Eh
Final Single Point Energy	-2061.45149211
CPCM Dielectric	-0.03061036	Eh
Nuclear Repulsion	2384.5633354	Eh
Dispersion correction	-0.020005097	Eh

Report data

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