tetraconazole_CONF45_gas

Title:	tetraconazole_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433310
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_CONF45_gas
Cl	-2.446232	-0.774044	-2.299622
Cl	-3.229395	3.737497	0.432810
F	4.372620	-0.350921	-1.028785
F	3.257450	1.495888	-0.974339
F	4.465901	-0.389321	1.720994
F	3.304956	1.460840	1.780195
O	2.370026	-0.328316	-0.044354
N	-1.148232	-2.548722	0.779386
N	-1.647295	-3.532559	0.026406
N	-3.196513	-2.784112	1.463508
C	0.187808	-1.112005	-0.685468
C	0.175632	-2.041666	0.535504
C	1.603184	-0.810189	-1.151685
C	-0.660358	0.113572	-0.439358
C	-1.864396	0.336542	-1.107422
C	-0.290281	1.060064	0.517301
C	3.491235	0.355090	-0.281238
C	-2.657705	1.445215	-0.848514
C	-1.061714	2.174209	0.792855
C	-2.090082	-2.105574	1.624700
C	-2.247893	2.360011	0.102813
C	4.165227	0.731100	1.039963
C	-2.873633	-3.643504	0.474964
H	-0.251458	-1.682596	-1.506545
H	0.837078	-2.893669	0.373875
H	0.515028	-1.527507	1.434299
H	2.061939	-1.727846	-1.529441
H	1.574734	-0.080178	-1.963062
H	0.630075	0.933156	1.069001
H	-3.586848	1.584685	-1.382077
H	-0.742472	2.889872	1.537067
H	-1.922932	-1.301503	2.325150
H	5.076003	1.311402	0.870052
H	-3.560841	-4.373308	0.076669

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	1.730108
Cl2	C21	1.723285
F3	C17	1.354296
F4	C17	1.355162
F5	C22	1.345196
F6	C22	1.349270
O7	C17	1.334267
O7	C13	1.430535
N8	C20	1.340902
N8	N9	1.335656
N8	C12	1.438471
N9	C23	1.310503
N10	C20	1.307894
N10	C23	1.349083
C11	H24	1.092106
C11	C13	1.520441
C11	C12	1.534663
C11	C14	1.510627
C12	H25	1.090662
C12	H26	1.089670
C13	H27	1.093275
C13	H28	1.091814
C14	C15	1.394895
C14	C16	1.395708
C15	C18	1.387634
C16	C19	1.382880
C16	H29	1.080525
C17	C22	1.530105
C18	C21	1.381963
C18	H30	1.080485
C19	H31	1.080713
C19	C21	1.384811
C20	H32	1.079398
C22	H33	1.093221
C23	H34	1.078660

Total SCF energy

	Value	Units
Total Energy	-2061.41575101	Eh
Nuclear Repulsion	2358.73622323	Eh
Electronic Energy	-4420.15197424	Eh
One Electron Energy	-7529.22682164	Eh
Two Electron Energy	3109.07484740	Eh
Potential Energy	-4117.27468321	Eh
Kinetic Energy	2055.85893220	Eh
Virial Ratio	2.00270292
Dispersion correction	-0.019623261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02065	7.39180	1.37115
y	-12.49760	12.98792	0.49032
z	2.33711	-2.53387	-0.19676
μ [Debye]			3.73495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41575101	Eh
Final Single Point Energy	-2061.43537427
Nuclear Repulsion	2358.73622323	Eh
Dispersion correction	-0.019623261	Eh

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