tetraconazole_CONF645_water

Title:	tetraconazole_CONF645_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433093
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_CONF645_water
Cl	-1.339502	-0.373456	-2.128209
Cl	-4.750579	3.197266	-0.103983
F	3.018725	-0.027286	-1.048917
F	4.110599	1.344123	0.205271
F	5.555376	-0.808675	-0.560676
F	4.080938	-2.159709	0.318584
O	2.615288	-0.014125	1.153580
N	-1.010708	-2.163220	0.890307
N	-0.683245	-3.079692	-0.024025
N	-2.912241	-2.974259	0.218707
C	0.265115	-0.096551	0.523915
C	-0.020162	-1.279688	1.457259
C	1.410072	0.761283	1.058180
C	-0.978193	0.736354	0.333190
C	-1.765089	0.673236	-0.815586
C	-1.424765	1.574950	1.353736
C	3.539806	0.113568	0.195860
C	-2.922678	1.423389	-0.962727
C	-2.574141	2.336744	1.238817
C	-2.336582	-2.101391	1.009757
C	-3.312781	2.255155	0.070720
C	4.632106	-0.930262	0.420195
C	-1.852184	-3.535308	-0.390569
H	0.572704	-0.499328	-0.441452
H	0.881797	-1.862250	1.634517
H	-0.386495	-0.934776	2.424427
H	1.546078	1.643374	0.430738
H	1.215707	1.108524	2.072086
H	-0.867349	1.639876	2.279177
H	-3.508490	1.353153	-1.868335
H	-2.884296	2.978713	2.051004
H	-2.832661	-1.432281	1.695374
H	5.113162	-0.820268	1.391822
H	-1.943995	-4.317496	-1.127640

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	1.731955
Cl2	C21	1.727819
F3	C17	1.356774
F4	C17	1.356525
F5	C22	1.352523
F6	C22	1.351166
O7	C13	1.436281
O7	C17	1.337261
N8	N9	1.335349
N8	C20	1.332679
N8	C12	1.443345
N9	C23	1.307042
N10	C20	1.311122
N10	C23	1.345256
C11	C13	1.527169
C11	H24	1.090309
C11	C12	1.533730
C11	C14	1.508616
C12	H25	1.088269
C12	H26	1.090219
C13	H27	1.090993
C13	H28	1.089201
C14	C16	1.394340
C14	C15	1.393871
C15	C18	1.387225
C16	C19	1.383691
C16	H29	1.082298
C17	C22	1.527425
C18	C21	1.382761
C18	H30	1.080849
C19	H31	1.080726
C19	C21	1.384448
C20	H32	1.078830
C22	H33	1.089758
C23	H34	1.078666

Solvation input


CPCM Dielectric	-0.03647637Eh
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	-2061.43260783	Eh
Nuclear Repulsion	2350.18962038	Eh
Electronic Energy	-4411.62222821	Eh
One Electron Energy	-7512.35567088	Eh
Two Electron Energy	3100.73344267	Eh
Potential Energy	-4117.31095794	Eh
Kinetic Energy	2055.87835012	Eh
Virial Ratio	2.00270165
Dispersion correction	-0.019489094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12826	10.62691	0.49866
y	-3.11632	4.89222	1.77591
z	13.80344	-11.09395	2.70949
μ [Debye]			8.33145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43260783	Eh
Final Single Point Energy	-2061.45209692
CPCM Dielectric	-0.03647637	Eh
Nuclear Repulsion	2350.18962038	Eh
Dispersion correction	-0.019489094	Eh

Report data

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