tetraconazole_CONF1147_gas

Title:	tetraconazole_CONF1147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206346
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_CONF1147_gas
Cl	-3.206159	0.000403	-1.877565
Cl	-2.997749	5.068693	-0.210306
F	3.224054	1.022017	0.550182
F	2.907132	-0.022780	2.425303
F	3.853953	-1.248868	-0.704835
F	3.255479	-2.439429	1.028615
O	1.476700	-0.329321	0.856020
N	-0.632913	-2.659301	0.578332
N	-0.851101	-3.430803	-0.490087
N	0.370049	-4.531511	1.034037
C	-0.521248	-0.433124	-0.478397
C	-1.131787	-1.308956	0.624663
C	0.998610	-0.494986	-0.482753
C	-1.120781	0.951796	-0.410347
C	-2.347018	1.233098	-1.016399
C	-0.508434	2.001780	0.271310
C	2.784316	-0.139770	1.093187
C	-2.931068	2.488786	-0.963460
C	-1.068276	3.265943	0.339189
C	0.104078	-3.329070	1.475461
C	-2.281890	3.502434	-0.282078
C	3.748991	-1.248995	0.642069
C	-0.232839	-4.542852	-0.171982
H	-0.814148	-0.878181	-1.433194
H	-0.908428	-0.901959	1.609924
H	-2.216056	-1.329659	0.515004
H	1.302583	-1.469875	-0.867974
H	1.402372	0.275385	-1.144329
H	0.436619	1.841394	0.768426
H	-3.878423	2.669943	-1.450675
H	-0.562633	4.057639	0.873643
H	0.414691	-2.904837	2.417634
H	4.744414	-1.108611	1.073206
H	-0.219174	-5.394700	-0.833691

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	1.731839
Cl2	C21	1.723593
F3	C17	1.355719
F4	C17	1.342871
F5	C22	1.350988
F6	C22	1.345401
O7	C13	1.431198
O7	C17	1.342400
N8	C12	1.440296
N8	C20	1.340368
N8	N9	1.335792
N9	C23	1.311523
N10	C23	1.348364
N10	C20	1.308228
C11	C12	1.535116
C11	C13	1.521123
C11	C14	1.510654
C11	H24	1.093391
C12	H26	1.089997
C12	H25	1.089163
C13	H28	1.092785
C13	H27	1.091423
C14	C15	1.396455
C14	C16	1.393589
C15	C18	1.385882
C16	C19	1.384247
C16	H29	1.079802
C17	C22	1.537688
C18	C21	1.383183
C18	H30	1.080591
C19	C21	1.383748
C19	H31	1.080786
C20	H32	1.078955
C22	H33	1.093825
C23	H34	1.078745

Total SCF energy

	Value	Units
Total Energy	-2061.41358200	Eh
Nuclear Repulsion	2350.17795294	Eh
Electronic Energy	-4411.59153495	Eh
One Electron Energy	-7512.02794473	Eh
Two Electron Energy	3100.43640978	Eh
Potential Energy	-4117.25562649	Eh
Kinetic Energy	2055.84204448	Eh
Virial Ratio	2.00271010
Dispersion correction	-0.019430012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.04729	4.40930	0.36201
y	-9.12418	9.97994	0.85576
z	0.90721	-0.75210	0.15511
μ [Debye]			2.39447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.413582	Eh
Final Single Point Energy	-2061.43301202
Nuclear Repulsion	2350.17795294	Eh
Dispersion correction	-0.019430012	Eh

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