tetraconazole_CONF81_gas

Title:	tetraconazole_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206225
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_CONF81_gas
Cl	-1.037041	0.775439	-2.895053
Cl	-3.273220	3.459085	1.146416
F	4.201636	-1.143499	0.097002
F	3.163850	-0.094004	-1.474178
F	4.169857	1.133795	1.655307
F	3.122250	2.192526	0.055440
O	2.163148	-0.336387	0.512903
N	-1.545336	-2.622959	-0.022563
N	-1.079969	-3.256464	1.058359
N	-3.254707	-2.778530	1.310571
C	0.232142	-1.053900	-0.783565
C	-0.676330	-2.252469	-1.108131
C	1.358065	-1.462729	0.161929
C	-0.601577	0.103667	-0.294520
C	-1.234412	0.971418	-1.182376
C	-0.842459	0.312237	1.060781
C	3.314988	-0.138961	-0.122973
C	-2.052578	2.005335	-0.755605
C	-1.657136	1.331962	1.517881
C	-2.843146	-2.336537	0.150137
C	-2.256550	2.178702	0.601395
C	3.958369	1.174091	0.326715
C	-2.139749	-3.329498	1.828918
H	0.692986	-0.774416	-1.733034
H	-1.306017	-2.000253	-1.961169
H	-0.082418	-3.123606	-1.390117
H	0.982278	-1.873640	1.096862
H	1.950148	-2.253474	-0.306078
H	-0.388346	-0.339821	1.794298
H	-2.522043	2.662811	-1.473198
H	-1.823625	1.464623	2.577189
H	-3.435080	-1.814996	-0.586457
H	4.909950	1.339684	-0.186234
H	-2.107419	-3.804494	2.796923

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	1.735115
Cl2	C21	1.723382
F3	C17	1.357803
F4	C17	1.360374
F5	C22	1.345923
F6	C22	1.345323
O7	C13	1.428281
O7	C17	1.330433
N8	C12	1.439059
N8	C20	1.340214
N8	N9	1.336521
N9	C23	1.312337
N10	C23	1.347361
N10	C20	1.308185
C11	C12	1.538581
C11	C13	1.526041
C11	C14	1.508050
C11	H24	1.091778
C12	H26	1.091388
C12	H25	1.089859
C13	H28	1.093101
C13	H27	1.088193
C14	C15	1.393471
C14	C16	1.392252
C15	C18	1.385826
C16	C19	1.382924
C16	H29	1.081409
C17	C22	1.529792
C18	C21	1.383152
C18	H30	1.080561
C19	C21	1.384273
C19	H31	1.080486
C20	H32	1.079334
C22	H33	1.093638
C23	H34	1.078749

Total SCF energy

	Value	Units
Total Energy	-2061.41539946	Eh
Nuclear Repulsion	2380.67125288	Eh
Electronic Energy	-4442.08665234	Eh
One Electron Energy	-7573.35401187	Eh
Two Electron Energy	3131.26735953	Eh
Potential Energy	-4117.27643434	Eh
Kinetic Energy	2055.86103488	Eh
Virial Ratio	2.00270172
Dispersion correction	-0.019706159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.83204	11.23853	0.40649
y	-17.77914	17.43354	-0.34560
z	2.61802	-3.47338	-0.85536
μ [Debye]			2.56245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41539946	Eh
Final Single Point Energy	-2061.43510562
Nuclear Repulsion	2380.67125288	Eh
Dispersion correction	-0.019706159	Eh

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