tetraconazole_CONF42_gas

Title:	tetraconazole_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206264
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_CONF42_gas
Cl	-1.673235	0.908319	-2.908396
Cl	-3.105369	3.317416	1.639804
F	2.872958	-0.437078	1.654054
F	4.050959	-1.302981	0.066039
F	3.229224	2.066406	0.590547
F	4.402671	1.204938	-1.041007
O	2.155962	-0.242928	-0.453032
N	-1.507953	-2.657097	-0.202237
N	-0.808548	-3.343864	0.706538
N	-2.886757	-2.957711	1.450410
C	0.034740	-0.980644	-1.197562
C	-0.894963	-2.185656	-1.415862
C	1.327542	-1.403812	-0.517234
C	-0.709139	0.123435	-0.488357
C	-1.527222	1.012402	-1.182568
C	-0.673859	0.258595	0.896711
C	3.218322	-0.269793	0.350202
C	-2.264564	1.997257	-0.544789
C	-1.402515	1.227317	1.562717
C	-2.743408	-2.426608	0.263573
C	-2.193762	2.097582	0.832985
C	4.013886	1.031978	0.236427
C	-1.675912	-3.503636	1.678115
H	0.307245	-0.632300	-2.197613
H	-1.692904	-1.902873	-2.101921
H	-0.350988	-3.013753	-1.872981
H	1.153132	-1.832738	0.470047
H	1.811213	-2.173816	-1.124723
H	-0.064950	-0.411574	1.487864
H	-2.882598	2.674233	-1.116890
H	-1.353342	1.303095	2.639402
H	-3.490051	-1.878351	-0.290486
H	4.896352	1.007071	0.882766
H	-1.426268	-4.039810	2.580290

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	1.735118
Cl2	C21	1.723363
F3	C17	1.359151
F4	C17	1.357023
F5	C22	1.345785
F6	C22	1.346442
O7	C13	1.427604
O7	C17	1.332109
N8	C12	1.439062
N8	C20	1.340318
N8	N9	1.336671
N9	C23	1.312177
N10	C23	1.347601
N10	C20	1.308129
C11	C12	1.537549
C11	C13	1.520939
C11	C14	1.508416
C11	H24	1.093483
C12	H26	1.091151
C12	H25	1.089657
C13	H28	1.093566
C13	H27	1.090468
C14	C15	1.393360
C14	C16	1.392094
C15	C18	1.385776
C16	C19	1.383086
C16	H29	1.081369
C17	C22	1.529861
C18	C21	1.383235
C18	H30	1.080538
C19	C21	1.384175
C19	H31	1.080468
C20	H32	1.079372
C22	H33	1.094130
C23	H34	1.078761

Total SCF energy

	Value	Units
Total Energy	-2061.41704202	Eh
Nuclear Repulsion	2374.89284939	Eh
Electronic Energy	-4436.30989141	Eh
One Electron Energy	-7561.78296544	Eh
Two Electron Energy	3125.47307402	Eh
Potential Energy	-4117.27303653	Eh
Kinetic Energy	2055.85599451	Eh
Virial Ratio	2.00270498
Dispersion correction	-0.019574575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96763	10.20302	0.23539
y	-17.39442	17.06656	-0.32786
z	-0.12002	-0.49800	-0.61803
μ [Debye]			1.87621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41704202	Eh
Final Single Point Energy	-2061.4366166
Nuclear Repulsion	2374.89284939	Eh
Dispersion correction	-0.019574575	Eh

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