tetraconazole_CONF35_gas

Title:	tetraconazole_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206277
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_CONF35_gas
Cl	-1.729914	0.298408	-2.772140
Cl	-1.474737	4.936522	-0.133366
F	3.397751	-0.752583	-1.000544
F	2.124755	0.987082	-0.935114
F	3.890135	-0.507358	1.699114
F	2.575135	1.235274	1.773260
O	1.565793	-0.812281	0.268659
N	-1.351822	-3.115772	1.062837
N	-0.358345	-3.993447	0.901335
N	-2.335592	-5.047646	0.901011
C	-0.774299	-1.054337	-0.181577
C	-1.106868	-1.699212	1.172158
C	0.638719	-1.383088	-0.659468
C	-0.979595	0.439726	-0.162770
C	-1.397837	1.138716	-1.293508
C	-0.700445	1.195851	0.972312
C	2.562906	-0.058079	-0.188474
C	-1.556833	2.514907	-1.297054
C	-0.848715	2.571051	0.999760
C	-2.526250	-3.763298	1.057017
C	-1.280802	3.223669	-0.141353
C	3.381274	0.505329	0.974858
C	-0.993767	-5.137203	0.808733
H	-1.456886	-1.492104	-0.915202
H	-0.311750	-1.549519	1.901834
H	-2.013714	-1.248966	1.577463
H	0.802742	-2.460341	-0.678833
H	0.779284	-0.993776	-1.669383
H	-0.349578	0.706011	1.869910
H	-1.887671	3.024089	-2.190808
H	-0.620445	3.127887	1.897205
H	-3.476460	-3.264904	1.176739
H	4.195356	1.138393	0.611864
H	-0.469051	-6.070010	0.675014

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	1.732843
Cl2	C21	1.723816
F3	C17	1.356009
F4	C17	1.357133
F5	C22	1.344999
F6	C22	1.349120
O7	C13	1.430632
O7	C17	1.331175
N8	C12	1.441734
N8	C20	1.341121
N8	N9	1.335437
N9	C23	1.311684
N10	C23	1.347973
N10	C20	1.307761
C11	C12	1.535925
C11	C13	1.527441
C11	C14	1.508219
C11	H24	1.093513
C12	H26	1.090579
C12	H25	1.089517
C13	H28	1.091444
C13	H27	1.089841
C14	C15	1.393586
C14	C16	1.392143
C15	C18	1.385350
C16	C19	1.383442
C16	H29	1.081080
C17	C22	1.529868
C18	C21	1.383539
C18	H30	1.080517
C19	C21	1.383744
C19	H31	1.080547
C20	H32	1.079643
C22	H33	1.093281
C23	H34	1.078581

Total SCF energy

	Value	Units
Total Energy	-2061.41480312	Eh
Nuclear Repulsion	2370.85736767	Eh
Electronic Energy	-4432.27217079	Eh
One Electron Energy	-7553.67340861	Eh
Two Electron Energy	3121.40123782	Eh
Potential Energy	-4117.27400731	Eh
Kinetic Energy	2055.85920419	Eh
Virial Ratio	2.00270232
Dispersion correction	-0.019009521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.42876	11.23707	-0.19169
y	-16.44801	17.20738	0.75938
z	6.49207	-6.38225	0.10982
μ [Debye]			2.01020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41480312	Eh
Final Single Point Energy	-2061.43381264
Nuclear Repulsion	2370.85736767	Eh
Dispersion correction	-0.019009521	Eh

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