tetraconazole_CONF355_gas

Title:	tetraconazole_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206276
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_CONF355_gas
Cl	-1.898126	-0.133650	-2.817031
Cl	-3.250612	3.693392	0.649948
F	4.215347	-0.803004	-0.590407
F	3.509025	1.126507	-1.247603
F	3.856004	-0.065137	2.031437
F	3.133851	1.889879	1.378487
O	2.132036	-0.186620	-0.079603
N	-1.160188	-2.676720	0.843269
N	-1.865486	-3.407246	-0.022475
N	-3.042574	-3.067705	1.854420
C	0.055170	-1.180289	-0.668972
C	0.142196	-2.178685	0.488007
C	1.438059	-0.795378	-1.168973
C	-0.780438	0.033707	-0.341050
C	-1.692495	0.569696	-1.248183
C	-0.648018	0.696491	0.877263
C	3.390573	0.219021	-0.249991
C	-2.456698	1.689151	-0.955315
C	-1.394445	1.815687	1.196859
C	-1.880183	-2.477355	1.956002
C	-2.303307	2.303784	0.273459
C	3.916357	0.847677	1.041655
C	-2.985315	-3.619878	0.625305
H	-0.415750	-1.718051	-1.494746
H	0.768483	-3.022588	0.192925
H	0.591790	-1.745994	1.380714
H	1.972220	-1.686238	-1.511741
H	1.347634	-0.101814	-2.007741
H	0.065955	0.339794	1.606891
H	-3.160134	2.073479	-1.679807
H	-1.265575	2.305988	2.151185
H	-1.520514	-1.907150	2.798726
H	4.948156	1.189694	0.925112
H	-3.789038	-4.198107	0.197593

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	1.731550
Cl2	C21	1.723410
F3	C17	1.356713
F4	C17	1.353806
F5	C22	1.347791
F6	C22	1.346089
O7	C13	1.427907
O7	C17	1.333226
N8	C12	1.438907
N8	C20	1.340266
N8	N9	1.334401
N9	C23	1.311049
N10	C23	1.348665
N10	C20	1.307664
C11	C12	1.530676
C11	C13	1.520046
C11	C14	1.509821
C11	H24	1.092180
C12	H25	1.091550
C12	H26	1.089166
C13	H27	1.093823
C13	H28	1.092126
C14	C15	1.393565
C14	C16	1.393235
C15	C18	1.386707
C16	C19	1.382713
C16	H29	1.081364
C17	C22	1.529708
C18	C21	1.382457
C18	H30	1.080472
C19	C21	1.384535
C19	H31	1.080620
C20	H32	1.079203
C22	H33	1.093237
C23	H34	1.078544

Total SCF energy

	Value	Units
Total Energy	-2061.41687092	Eh
Nuclear Repulsion	2352.22710674	Eh
Electronic Energy	-4413.64397766	Eh
One Electron Energy	-7516.25933370	Eh
Two Electron Energy	3102.61535604	Eh
Potential Energy	-4117.28303487	Eh
Kinetic Energy	2055.86616395	Eh
Virial Ratio	2.00269994
Dispersion correction	-0.018747221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97433	8.30009	1.32575
y	-14.79394	15.00031	0.20637
z	3.72042	-3.82585	-0.10543
μ [Debye]			3.42089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41687092	Eh
Final Single Point Energy	-2061.43561814
Nuclear Repulsion	2352.22710674	Eh
Dispersion correction	-0.018747221	Eh

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