tetraconazole_CONF209_gas

Title:	tetraconazole_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433331
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_CONF209_gas
Cl	-1.881789	0.348713	-2.796087
Cl	-1.615840	4.967446	-0.129232
F	3.270161	-0.831033	-0.863499
F	2.060882	0.936734	-0.608524
F	2.424830	0.756220	2.152032
F	4.257805	0.931182	0.975003
O	1.401101	-0.972886	0.342400
N	-1.194787	-3.126737	1.024481
N	-1.927523	-3.822983	0.152855
N	-0.578534	-5.191321	1.306866
C	-0.935808	-1.026622	-0.221146
C	-1.304390	-1.692282	1.107541
C	0.476748	-1.379427	-0.671781
C	-1.131213	0.468266	-0.185107
C	-1.551207	1.176169	-1.311019
C	-0.846375	1.218905	0.952056
C	2.441883	-0.200897	0.005112
C	-1.706108	2.552720	-1.306133
C	-0.990409	2.594527	0.987692
C	-0.391017	-3.958509	1.702066
C	-1.425181	3.254888	-0.147625
C	3.230965	0.118344	1.276916
C	-1.526657	-5.054912	0.357788
H	-1.605568	-1.452539	-0.972165
H	-0.654726	-1.374612	1.921738
H	-2.327092	-1.426905	1.378377
H	0.582787	-2.457351	-0.808638
H	0.684390	-0.904857	-1.632279
H	-0.493045	0.728009	1.847603
H	-2.037974	3.067598	-2.196228
H	-0.756710	3.145716	1.887199
H	0.298036	-3.624209	2.462521
H	3.614167	-0.793028	1.742936
H	-1.934852	-5.885561	-0.196062

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	1.731876
Cl2	C21	1.723237
F3	C17	1.355581
F4	C17	1.347559
F5	C22	1.350025
F6	C22	1.343971
O7	C13	1.431177
O7	C17	1.339014
N8	C12	1.441032
N8	N9	1.334688
N8	C20	1.340527
N9	C23	1.311617
N10	C20	1.308117
N10	C23	1.348441
C11	H24	1.092709
C11	C12	1.531132
C11	C14	1.508036
C11	C13	1.524092
C12	H26	1.090732
C12	H25	1.088988
C13	H28	1.091278
C13	H27	1.091739
C14	C15	1.394704
C14	C16	1.392024
C15	C18	1.385248
C16	C19	1.383601
C16	H29	1.080660
C17	C22	1.530376
C18	C21	1.383510
C18	H30	1.080511
C19	H31	1.080526
C19	C21	1.383491
C20	H32	1.079279
C22	H33	1.092986
C23	H34	1.078587

Total SCF energy

	Value	Units
Total Energy	-2061.41637060	Eh
Nuclear Repulsion	2370.57991376	Eh
Electronic Energy	-4431.99628436	Eh
One Electron Energy	-7552.75855682	Eh
Two Electron Energy	3120.76227247	Eh
Potential Energy	-4117.27764235	Eh
Kinetic Energy	2055.86127175	Eh
Virial Ratio	2.00270208
Dispersion correction	-0.019171944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.80368	10.69562	-0.10806
y	-19.20560	19.27178	0.06618
z	7.46740	-6.86874	0.59866
μ [Debye]			1.55540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4163706	Eh
Final Single Point Energy	-2061.43554254
Nuclear Repulsion	2370.57991376	Eh
Dispersion correction	-0.019171944	Eh

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