tetraconazole_CONF226_gas

Title:	tetraconazole_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433328
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_CONF226_gas
Cl	-1.273945	1.086614	-2.997437
Cl	-4.919119	2.970941	0.420486
F	3.881159	1.104426	0.101274
F	3.612609	-0.014443	1.926996
F	5.870243	-0.686426	0.561454
F	4.677468	-1.231218	-1.186644
O	2.405513	-0.565313	0.132742
N	-0.927530	-2.148578	0.263634
N	-0.374240	-2.463537	1.439120
N	-2.581738	-2.849759	1.487930
C	0.189603	-0.083629	-0.556493
C	-0.153195	-1.563151	-0.799409
C	1.225636	0.130316	0.540597
C	-1.069340	0.707891	-0.311276
C	-1.803840	1.265459	-1.357524
C	-1.593458	0.861565	0.970859
C	3.589190	-0.125779	0.576868
C	-2.981905	1.963753	-1.145753
C	-2.768906	1.550173	1.212871
C	-2.247311	-2.376882	0.314759
C	-3.455691	2.104496	0.146806
C	4.665715	-1.128810	0.156704
C	-1.402462	-2.881441	2.139427
H	0.649468	0.270500	-1.482227
H	-0.739997	-1.643262	-1.714763
H	0.752715	-2.151250	-0.939395
H	1.409593	1.202160	0.646843
H	0.903530	-0.268671	1.502205
H	-1.080305	0.423096	1.816501
H	-3.520997	2.389932	-1.979690
H	-3.148087	1.646444	2.220080
H	-2.910542	-2.187874	-0.515642
H	4.474898	-2.112945	0.592468
H	-1.294688	-3.229410	3.154867

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	1.732654
Cl2	C21	1.722571
F3	C17	1.350866
F4	C17	1.354913
F5	C22	1.345516
F6	C22	1.347297
O7	C13	1.429110
O7	C17	1.338480
N8	C20	1.340358
N8	N9	1.336823
N8	C12	1.439576
N9	C23	1.312370
N10	C23	1.347644
N10	C20	1.308352
C11	C13	1.524055
C11	H24	1.092642
C11	C12	1.538020
C11	C14	1.507174
C12	H25	1.090242
C12	H26	1.089096
C13	H28	1.089786
C13	H27	1.092693
C14	C16	1.393623
C14	C15	1.394635
C15	C18	1.385748
C16	C19	1.383629
C16	H29	1.081985
C17	C22	1.530201
C18	C21	1.383832
C18	H30	1.080602
C19	C21	1.383995
C19	H31	1.080517
C20	H32	1.079428
C22	H33	1.093080
C23	H34	1.078803

Total SCF energy

	Value	Units
Total Energy	-2061.41693521	Eh
Nuclear Repulsion	2315.02986076	Eh
Electronic Energy	-4376.44679598	Eh
One Electron Energy	-7441.63297683	Eh
Two Electron Energy	3065.18618086	Eh
Potential Energy	-4117.27227947	Eh
Kinetic Energy	2055.85534426	Eh
Virial Ratio	2.00270524
Dispersion correction	-0.018880023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71099	12.23855	-0.47243
y	-10.18844	10.13442	-0.05402
z	5.18906	-5.52346	-0.33440
μ [Debye]			1.47760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41693521	Eh
Final Single Point Energy	-2061.43581524
Nuclear Repulsion	2315.02986076	Eh
Dispersion correction	-0.018880023	Eh

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