tetraconazole_CONF59_gas

Title:	tetraconazole_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206244
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_CONF59_gas
Cl	-1.403259	1.568471	-2.835403
Cl	-5.018070	2.792192	0.901523
F	3.826674	0.557745	1.555063
F	3.169343	-1.495216	1.641719
F	5.091754	0.066591	-0.837564
F	4.382286	-1.999950	-0.776945
O	2.474046	-0.209088	-0.046459
N	-0.648691	-2.076503	-0.142336
N	-1.979111	-2.167695	-0.066021
N	-1.019915	-3.417023	1.529289
C	0.218736	0.211470	-0.614351
C	-0.014497	-1.224108	-1.114990
C	1.250813	0.286220	0.502077
C	-1.078284	0.875181	-0.227380
C	-1.883561	1.508840	-1.172150
C	-1.556454	0.844606	1.079498
C	3.483918	-0.493541	0.776683
C	-3.090864	2.100321	-0.839672
C	-2.757335	1.426739	1.443251
C	-0.090999	-2.829939	0.819604
C	-3.518891	2.056651	0.475216
C	4.711283	-0.933166	-0.023051
C	-2.156240	-2.980887	0.946209
H	0.643252	0.754376	-1.463259
H	-0.653767	-1.203438	-1.995511
H	0.933183	-1.675349	-1.408244
H	1.373885	1.323338	0.822904
H	0.956758	-0.306912	1.371461
H	-0.989470	0.340361	1.850637
H	-3.688447	2.584930	-1.598262
H	-3.098464	1.382518	2.467558
H	0.976020	-2.923956	0.953774
H	5.539451	-1.198662	0.639521
H	-3.141101	-3.275017	1.273014

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	1.732240
Cl2	C21	1.723455
F3	C17	1.352242
F4	C17	1.360367
F5	C22	1.344509
F6	C22	1.347080
O7	C13	1.429168
O7	C17	1.333536
N8	C12	1.440429
N8	C20	1.343136
N8	N9	1.335724
N9	C23	1.310445
N10	C23	1.349604
N10	C20	1.308130
C11	C12	1.538155
C11	C13	1.522229
C11	C14	1.507488
C11	H24	1.093437
C12	H26	1.089823
C12	H25	1.088306
C13	H28	1.092750
C13	H27	1.092561
C14	C15	1.393767
C14	C16	1.391945
C15	C18	1.384909
C16	C19	1.383225
C16	H29	1.081845
C17	C22	1.529467
C18	C21	1.383490
C18	H30	1.080468
C19	C21	1.383419
C19	H31	1.080523
C20	H32	1.079523
C22	H33	1.093322
C23	H34	1.078548

Total SCF energy

	Value	Units
Total Energy	-2061.41586856	Eh
Nuclear Repulsion	2332.86487950	Eh
Electronic Energy	-4394.28074806	Eh
One Electron Energy	-7477.28720685	Eh
Two Electron Energy	3083.00645879	Eh
Potential Energy	-4117.27336007	Eh
Kinetic Energy	2055.85749151	Eh
Virial Ratio	2.00270368
Dispersion correction	-0.019317224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.64623	8.41149	0.76526
y	-7.12719	7.63338	0.50619
z	3.79702	-3.75880	0.03822
μ [Debye]			2.33419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41586856	Eh
Final Single Point Energy	-2061.43518578
Nuclear Repulsion	2332.8648795	Eh
Dispersion correction	-0.019317224	Eh

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