tetraconazole_CONF54_gas

Title:	tetraconazole_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206249
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_CONF54_gas
Cl	-1.031381	0.938085	-2.867173
Cl	-4.998822	2.719217	0.231797
F	3.202609	-0.237167	-1.364359
F	3.541980	1.430592	-0.035054
F	4.792573	-1.834507	0.218926
F	5.171895	-0.127584	1.531232
O	2.537744	-0.402561	0.767452
N	-0.811260	-2.144385	0.385060
N	-0.472512	-2.348773	1.661344
N	-2.611598	-2.925119	1.321051
C	0.337207	-0.049541	-0.299193
C	0.103815	-1.548344	-0.553493
C	1.259441	0.222198	0.891483
C	-0.981703	0.669832	-0.159918
C	-1.677719	1.143364	-1.272048
C	-1.597753	0.839772	1.078421
C	3.462077	0.079713	-0.063357
C	-2.906661	1.774441	-1.165383
C	-2.824988	1.463802	1.216224
C	-2.094639	-2.483595	0.203007
C	-3.472395	1.933959	0.087234
C	4.840666	-0.490999	0.278713
C	-1.581074	-2.820313	2.182513
H	0.829150	0.334339	-1.193928
H	-0.321876	-1.679644	-1.548143
H	1.045362	-2.095590	-0.525648
H	1.365932	1.299131	1.038388
H	0.862930	-0.208980	1.806887
H	-1.119793	0.464250	1.972940
H	-3.414077	2.133822	-2.049117
H	-3.274365	1.574493	2.192639
H	-2.597890	-2.396873	-0.747949
H	5.600338	-0.124191	-0.417457
H	-1.644337	-3.105583	3.221049

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	1.733296
Cl2	C21	1.722646
F3	C17	1.363944
F4	C17	1.353536
F5	C22	1.345697
F6	C22	1.345581
O7	C13	1.428204
O7	C17	1.333125
N8	C12	1.439968
N8	C20	1.339876
N8	N9	1.336198
N9	C23	1.312584
N10	C23	1.347249
N10	C20	1.308515
C11	C12	1.538035
C11	C13	1.530381
C11	C14	1.508781
C11	H24	1.090836
C12	H25	1.089854
C12	H26	1.089387
C13	H27	1.092111
C13	H28	1.086784
C14	C15	1.394813
C14	C16	1.393514
C15	C18	1.385617
C16	C19	1.383658
C16	H29	1.081493
C17	C22	1.530762
C18	C21	1.383673
C18	H30	1.080561
C19	C21	1.383764
C19	H31	1.080545
C20	H32	1.079398
C22	H33	1.093756
C23	H34	1.078860

Total SCF energy

	Value	Units
Total Energy	-2061.41461586	Eh
Nuclear Repulsion	2346.24854102	Eh
Electronic Energy	-4407.66315687	Eh
One Electron Energy	-7504.25511192	Eh
Two Electron Energy	3096.59195504	Eh
Potential Energy	-4117.26706250	Eh
Kinetic Energy	2055.85244664	Eh
Virial Ratio	2.00270553
Dispersion correction	-0.019608950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88929	10.12292	0.23363
y	-7.91625	8.52288	0.60663
z	6.70065	-7.30193	-0.60128
μ [Debye]			2.25079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41461586	Eh
Final Single Point Energy	-2061.43422481
Nuclear Repulsion	2346.24854102	Eh
Dispersion correction	-0.019608950	Eh

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