tetraconazole_CONF123_gas

Title:	tetraconazole_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433343
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_CONF123_gas
Cl	-1.054311	0.657902	-2.963060
Cl	-3.463767	3.391692	0.943648
F	4.116521	-1.049439	0.140019
F	3.070028	0.037214	-1.400948
F	4.957637	1.528912	-0.173867
F	4.032126	1.180596	1.774172
O	2.066770	-0.282036	0.571381
N	-1.575324	-2.667890	-0.017751
N	-1.139243	-3.234088	1.111982
N	-3.334819	-2.807505	1.250668
C	0.196221	-1.087062	-0.768259
C	-0.669984	-2.319991	-1.080620
C	1.305478	-1.437789	0.220312
C	-0.679508	0.061489	-0.335198
C	-1.305497	0.892275	-1.262669
C	-0.965401	0.297598	1.007306
C	3.226526	-0.052821	-0.053541
C	-2.158191	1.918102	-0.885493
C	-1.816072	1.309003	1.414787
C	-2.886603	-2.410592	0.087426
C	-2.406028	2.120290	0.460318
C	3.793551	1.275133	0.452728
C	-2.228360	-3.300604	1.841107
H	0.675226	-0.824024	-1.713358
H	-1.268492	-2.120205	-1.969216
H	-0.042743	-3.185652	-1.300185
H	0.911864	-1.839517	1.152067
H	1.935478	-2.219832	-0.210981
H	-0.519872	-0.327025	1.769640
H	-2.621455	2.546412	-1.632785
H	-2.018723	1.461851	2.465131
H	-3.461431	-1.944251	-0.698414
H	3.095364	2.095550	0.268463
H	-2.223637	-3.727184	2.832128

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	1.734749
Cl2	C21	1.723045
F3	C17	1.350113
F4	C17	1.359450
F5	C22	1.346151
F6	C22	1.346131
O7	C17	1.337199
O7	C13	1.427788
N8	N9	1.336803
N8	C20	1.340417
N8	C12	1.438876
N9	C23	1.312335
N10	C23	1.347597
N10	C20	1.308270
C11	C14	1.507850
C11	H24	1.091717
C11	C12	1.538829
C11	C13	1.526674
C12	H26	1.091334
C12	H25	1.089830
C13	H28	1.092934
C13	H27	1.088340
C14	C16	1.392767
C14	C15	1.393653
C15	C18	1.386243
C16	C19	1.382976
C16	H29	1.081574
C17	C22	1.530127
C18	C21	1.383297
C18	H30	1.080663
C19	C21	1.384646
C19	H31	1.080580
C20	H32	1.079558
C22	H33	1.092933
C23	H34	1.078942

Total SCF energy

	Value	Units
Total Energy	-2061.41557101	Eh
Nuclear Repulsion	2363.24404239	Eh
Electronic Energy	-4424.65961340	Eh
One Electron Energy	-7538.07968138	Eh
Two Electron Energy	3113.42006798	Eh
Potential Energy	-4117.27157709	Eh
Kinetic Energy	2055.85600607	Eh
Virial Ratio	2.00270426
Dispersion correction	-0.019622513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.23622	13.79144	-0.44478
y	-16.58757	16.47408	-0.11348
z	3.41615	-4.10308	-0.68692
μ [Debye]			2.09998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41557101	Eh
Final Single Point Energy	-2061.43519353
Nuclear Repulsion	2363.24404239	Eh
Dispersion correction	-0.019622513	Eh

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