tetraconazole_CONF161_water

Title:	tetraconazole_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206007
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_CONF161_water
Cl	-1.000436	0.821491	-2.787645
Cl	-3.578577	3.234894	1.222743
F	4.152088	-1.195132	0.545855
F	3.328361	-0.276865	-1.223001
F	3.212212	2.146425	0.056236
F	5.194627	1.230649	0.030182
O	2.112601	-0.293101	0.654473
N	-1.580400	-2.656228	-0.095737
N	-1.242448	-3.324816	1.010254
N	-3.405188	-2.730626	1.083825
C	0.227381	-1.043599	-0.676586
C	-0.609504	-2.266528	-1.087927
C	1.314540	-1.438622	0.312291
C	-0.673193	0.066106	-0.195503
C	-1.301053	0.938139	-1.083211
C	-0.993934	0.210719	1.152530
C	3.336287	-0.191167	0.131772
C	-2.191064	1.915714	-0.665678
C	-1.880800	1.172607	1.603614
C	-2.861313	-2.296145	-0.026767
C	-2.471289	2.022148	0.684588
C	3.955052	1.137270	0.561768
C	-2.368196	-3.348272	1.676819
H	0.728928	-0.727880	-1.593337
H	-1.155673	-2.045378	-2.003206
H	0.036283	-3.117611	-1.300668
H	0.917297	-1.822062	1.249908
H	1.918311	-2.236663	-0.122936
H	-0.551070	-0.445556	1.889618
H	-2.656680	2.576608	-1.383180
H	-2.103340	1.252025	2.658234
H	-3.357424	-1.742816	-0.808588
H	4.013503	1.230891	1.645949
H	-2.444982	-3.837441	2.635103

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	1.734668
Cl2	C21	1.728135
F3	C17	1.358286
F4	C17	1.357504
F5	C22	1.351210
F6	C22	1.351980
O7	C13	1.437431
O7	C17	1.334546
N8	C12	1.441855
N8	N9	1.335828
N8	C20	1.332349
N9	C23	1.308498
N10	C23	1.344798
N10	C20	1.310721
C11	C12	1.537899
C11	C13	1.521787
C11	C14	1.507952
C11	H24	1.091632
C12	H26	1.089331
C12	H25	1.088551
C13	H28	1.091252
C13	H27	1.088096
C14	C15	1.393799
C14	C16	1.393191
C15	C18	1.386400
C16	C19	1.383921
C16	H29	1.081723
C17	C22	1.527256
C18	C21	1.383139
C18	H30	1.080920
C19	C21	1.383837
C19	H31	1.080766
C20	H32	1.078677
C22	H33	1.089784
C23	H34	1.078652

Solvation input


CPCM Dielectric	-0.03072260Eh
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	-2061.43197564	Eh
Nuclear Repulsion	2368.62280800	Eh
Electronic Energy	-4430.05478364	Eh
One Electron Energy	-7549.03379127	Eh
Two Electron Energy	3118.97900764	Eh
Potential Energy	-4117.31573584	Eh
Kinetic Energy	2055.88376020	Eh
Virial Ratio	2.00269870
Dispersion correction	-0.019739398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.97704	13.14228	0.16524
y	-17.55397	16.90239	-0.65158
z	5.32268	-5.46801	-0.14533
μ [Debye]			1.74809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43197564	Eh
Final Single Point Energy	-2061.45171504
CPCM Dielectric	-0.0307226	Eh
Nuclear Repulsion	2368.622808	Eh
Dispersion correction	-0.019739398	Eh

Report data

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