tetraconazole_CONF195_water

Title:	tetraconazole_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433159
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_CONF195_water
Cl	-1.182936	0.128262	-2.302428
Cl	-4.843822	2.905886	0.412631
F	3.120599	0.377123	-1.164869
F	4.147388	1.482985	0.374606
F	5.692312	-0.399524	-0.772383
F	4.238343	-1.957173	-0.292202
O	2.685201	-0.088320	0.979344
N	-1.016673	-2.224500	0.723020
N	-2.167137	-2.194575	1.401386
N	-2.440291	-3.251630	-0.558495
C	0.330897	-0.189893	0.404547
C	0.153156	-1.506335	1.173163
C	1.452698	0.649026	1.009454
C	-0.954606	0.596759	0.376197
C	-1.706187	0.780721	-0.782046
C	-1.465130	1.143717	1.551465
C	3.618624	0.266220	0.091450
C	-2.900823	1.485591	-0.784684
C	-2.650328	1.855371	1.583034
C	-1.200434	-2.842916	-0.443138
C	-3.359286	2.020175	0.405005
C	4.741423	-0.770008	0.113225
C	-2.981593	-2.825859	0.596652
H	0.616583	-0.435004	-0.619196
H	1.026023	-2.144062	1.042367
H	0.031975	-1.329371	2.240665
H	1.535599	1.602960	0.486595
H	1.266214	0.866465	2.060906
H	-0.929989	1.008511	2.482370
H	-3.459320	1.613038	-1.701179
H	-3.011903	2.270187	2.512949
H	-0.409607	-2.988864	-1.161368
H	5.182902	-0.876902	1.103759
H	-4.014507	-2.989983	0.859542

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	1.735239
Cl2	C21	1.728696
F3	C17	1.355974
F4	C17	1.356571
F5	C22	1.351203
F6	C22	1.351600
O7	C13	1.436541
O7	C17	1.336163
N8	N9	1.335905
N8	C20	1.332716
N8	C12	1.444607
N9	C23	1.307461
N10	C23	1.344862
N10	C20	1.310572
C11	C13	1.525823
C11	H24	1.090755
C11	C12	1.534725
C11	C14	1.507363
C12	H25	1.088899
C12	H26	1.088835
C13	H27	1.090983
C13	H28	1.089774
C14	C15	1.392926
C14	C16	1.393217
C15	C18	1.387085
C16	C19	1.382802
C16	H29	1.082239
C17	C22	1.528045
C18	C21	1.382508
C18	H30	1.080798
C19	H31	1.080533
C19	C21	1.384751
C20	H32	1.078222
C22	H33	1.089719
C23	H34	1.078406

Solvation input


CPCM Dielectric	-0.03301278Eh
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	-2061.43068984	Eh
Nuclear Repulsion	2343.56583300	Eh
Electronic Energy	-4404.99652284	Eh
One Electron Energy	-7498.86364660	Eh
Two Electron Energy	3093.86712376	Eh
Potential Energy	-4117.32020262	Eh
Kinetic Energy	2055.88951278	Eh
Virial Ratio	2.00269527
Dispersion correction	-0.019439174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.78354	11.13179	1.34825
y	-6.78262	7.48741	0.70479
z	12.92145	-11.06067	1.86078
μ [Debye]			6.10931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43068984	Eh
Final Single Point Energy	-2061.45012901
CPCM Dielectric	-0.03301278	Eh
Nuclear Repulsion	2343.565833	Eh
Dispersion correction	-0.019439174	Eh

Report data

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