tetraconazole_CONF228_gas

Title:	tetraconazole_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206306
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_CONF228_gas
Cl	-1.586737	0.715662	-3.073196
Cl	-3.377085	3.392332	1.189441
F	3.482727	-0.872813	1.263416
F	4.107356	-0.873342	-0.802543
F	5.188281	1.170448	0.573087
F	3.213936	1.853225	1.212724
O	2.067116	-0.132979	-0.297873
N	-1.522974	-2.653826	-0.083368
N	-0.861480	-3.246505	0.915225
N	-2.994866	-2.885868	1.498425
C	0.034163	-1.013151	-1.121185
C	-0.852770	-2.257134	-1.292929
C	1.300645	-1.336438	-0.343465
C	-0.777099	0.120744	-0.544528
C	-1.561435	0.940962	-1.352676
C	-0.840802	0.350173	0.827154
C	3.343941	-0.206058	0.099070
C	-2.359736	1.949246	-0.836114
C	-1.631664	1.344442	1.373639
C	-2.793144	-2.437468	0.286381
C	-2.386844	2.144291	0.533121
C	3.886557	1.218418	0.233833
C	-1.783645	-3.367661	1.840690
H	0.351868	-0.738045	-2.130459
H	-1.618364	-2.046165	-2.039147
H	-0.266536	-3.101819	-1.658354
H	1.092646	-1.700699	0.662760
H	1.841890	-2.127642	-0.870649
H	-0.262399	-0.265673	1.502345
H	-2.950585	2.570055	-1.494187
H	-1.659305	1.493714	2.443409
H	-3.520488	-1.959795	-0.352304
H	3.774861	1.774461	-0.700407
H	-1.575428	-3.827355	2.794073

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	1.735393
Cl2	C21	1.723061
F3	C17	1.348898
F4	C17	1.356826
F5	C22	1.346061
F6	C22	1.346710
O7	C13	1.427540
O7	C17	1.339099
N8	C12	1.438602
N8	C20	1.340469
N8	N9	1.336425
N9	C23	1.312079
N10	C23	1.347711
N10	C20	1.307977
C11	C12	1.537413
C11	C13	1.520967
C11	C14	1.508773
C11	H24	1.093277
C12	H26	1.091191
C12	H25	1.089717
C13	H28	1.094017
C13	H27	1.090155
C14	C15	1.393213
C14	C16	1.392195
C15	C18	1.385914
C16	C19	1.382997
C16	H29	1.081526
C17	C22	1.530270
C18	C21	1.383323
C18	H30	1.080540
C19	C21	1.384386
C19	H31	1.080488
C20	H32	1.079407
C22	H33	1.092915
C23	H34	1.078709

Total SCF energy

	Value	Units
Total Energy	-2061.41665145	Eh
Nuclear Repulsion	2351.59008771	Eh
Electronic Energy	-4413.00673916	Eh
One Electron Energy	-7514.90957504	Eh
Two Electron Energy	3101.90283587	Eh
Potential Energy	-4117.27636574	Eh
Kinetic Energy	2055.85971428	Eh
Virial Ratio	2.00270297
Dispersion correction	-0.019168431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.68789	12.37096	-0.31693
y	-16.10636	15.99257	-0.11380
z	-1.25621	-0.00107	-1.25728
μ [Debye]			3.30838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41665145	Eh
Final Single Point Energy	-2061.43581989
Nuclear Repulsion	2351.59008771	Eh
Dispersion correction	-0.019168431	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License