tetraconazole_CONF390_water

Title:	tetraconazole_CONF390_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205921
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_CONF390_water
Cl	-0.540808	0.246842	2.783112
Cl	-2.837786	3.591274	-0.675481
F	4.217495	-0.561475	-0.108359
F	2.517742	-0.396915	-1.422487
F	2.164088	2.216636	-0.714364
F	4.159478	1.758232	-1.477299
O	2.227409	-0.079501	0.777611
N	-1.741904	-2.858701	0.142549
N	-1.697076	-3.579767	-0.980050
N	-3.736753	-2.685026	-0.703419
C	0.288401	-1.488165	0.253500
C	-0.553190	-2.586206	0.913087
C	1.624030	-1.359391	0.993449
C	-0.472119	-0.194053	0.089509
C	-0.895364	0.631317	1.128839
C	-0.812852	0.208304	-1.199619
C	3.037798	0.092627	-0.269369
C	-1.620239	1.791958	0.908663
C	-1.534722	1.360622	-1.458030
C	-2.952596	-2.320875	0.282030
C	-1.933264	2.145825	-0.391716
C	3.323271	1.584508	-0.428462
C	-2.914283	-3.452192	-1.440821
H	0.507572	-1.843835	-0.754619
H	0.024442	-3.506728	0.989007
H	-0.862470	-2.316340	1.920637
H	1.499538	-1.432027	2.071010
H	2.286886	-2.173557	0.694278
H	-0.505236	-0.405419	-2.036355
H	-1.932128	2.407879	1.740601
H	-1.778981	1.634865	-2.474483
H	-3.225032	-1.694738	1.117125
H	3.767678	2.016237	0.468220
H	-3.225039	-3.940678	-2.350779

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	1.734978
Cl2	C21	1.728585
F3	C17	1.358477
F4	C17	1.356389
F5	C22	1.350937
F6	C22	1.352583
O7	C13	1.431353
O7	C17	1.335113
N8	C12	1.442575
N8	N9	1.334981
N8	C20	1.332099
N9	C23	1.307738
N10	C23	1.344902
N10	C20	1.310961
C11	C12	1.532653
C11	C13	1.532322
C11	C14	1.509970
C11	H24	1.091257
C12	H25	1.089396
C12	H26	1.087952
C13	H28	1.091672
C13	H27	1.087158
C14	C15	1.393047
C14	C16	1.392782
C15	C18	1.386005
C16	C19	1.384092
C16	H29	1.082317
C17	C22	1.527257
C18	C21	1.383543
C18	H30	1.081089
C19	C21	1.382897
C19	H31	1.080763
C20	H32	1.078727
C22	H33	1.089920
C23	H34	1.078523

Solvation input


CPCM Dielectric	-0.03161293Eh
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	-2061.42972834	Eh
Nuclear Repulsion	2419.43034574	Eh
Electronic Energy	-4480.86007408	Eh
One Electron Energy	-7650.80578768	Eh
Two Electron Energy	3169.94571360	Eh
Potential Energy	-4117.32502844	Eh
Kinetic Energy	2055.89530010	Eh
Virial Ratio	2.00269198
Dispersion correction	-0.020534111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.74713	11.75608	1.00895
y	-18.66178	18.16700	-0.49478
z	2.04118	-0.36298	1.67820
μ [Debye]			5.13365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.42972834	Eh
Final Single Point Energy	-2061.45026245
CPCM Dielectric	-0.03161293	Eh
Nuclear Repulsion	2419.43034574	Eh
Dispersion correction	-0.020534111	Eh

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