tetraconazole_CONF1095_gas

Title:	tetraconazole_CONF1095_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206349
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_CONF1095_gas
Cl	-1.578613	0.502008	-3.014781
Cl	-2.639842	5.064249	-0.451671
F	2.969325	1.135611	-0.258548
F	2.919789	0.756532	1.878630
F	3.684747	-1.394009	-0.765136
F	3.376487	-1.951799	1.325737
O	1.399724	-0.154028	0.667714
N	-0.700689	-2.768707	0.939172
N	-1.175153	-3.628536	0.034362
N	0.370383	-4.619696	1.320742
C	-0.704983	-0.651008	-0.302672
C	-1.144216	-1.398926	0.960631
C	0.802865	-0.706713	-0.504886
C	-1.207485	0.771188	-0.332774
C	-1.621576	1.375702	-1.519977
C	-1.236102	1.564151	0.812102
C	2.694316	0.198874	0.677366
C	-2.065736	2.687540	-1.568740
C	-1.671919	2.877329	0.794370
C	0.227834	-3.374133	1.694195
C	-2.090436	3.431282	-0.402708
C	3.715032	-0.937470	0.505437
C	-0.507735	-4.725175	0.302658
H	-1.137595	-1.196093	-1.144750
H	-0.742279	-0.950610	1.867542
H	-2.231749	-1.380347	1.037014
H	1.121995	-1.741453	-0.649412
H	1.075020	-0.138171	-1.396799
H	-0.902107	1.156636	1.755942
H	-2.384377	3.120943	-2.505893
H	-1.679288	3.463590	1.702124
H	0.761121	-2.874337	2.488083
H	4.730717	-0.605647	0.738367
H	-0.662306	-5.635568	-0.254888

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	1.731943
Cl2	C21	1.723608
F3	C17	1.352420
F4	C17	1.343449
F5	C22	1.350445
F6	C22	1.347727
O7	C13	1.427127
O7	C17	1.341865
N8	C12	1.439957
N8	C20	1.341177
N8	N9	1.335329
N9	C23	1.311505
N10	C23	1.348596
N10	C20	1.308134
C11	C12	1.532397
C11	C13	1.522366
C11	C14	1.508660
C11	H24	1.092413
C12	H26	1.090370
C12	H25	1.088590
C13	H27	1.092437
C13	H28	1.092162
C14	C15	1.395120
C14	C16	1.392965
C15	C18	1.385848
C16	C19	1.383722
C16	H29	1.080951
C17	C22	1.537107
C18	C21	1.383254
C18	H30	1.080567
C19	C21	1.383841
C19	H31	1.080636
C20	H32	1.079096
C22	H33	1.093608
C23	H34	1.078687

Total SCF energy

	Value	Units
Total Energy	-2061.41430539	Eh
Nuclear Repulsion	2355.04907631	Eh
Electronic Energy	-4416.46338170	Eh
One Electron Energy	-7521.75395717	Eh
Two Electron Energy	3105.29057547	Eh
Potential Energy	-4117.26562342	Eh
Kinetic Energy	2055.85131803	Eh
Virial Ratio	2.00270593
Dispersion correction	-0.018958968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.65232	8.75517	0.10285
y	-12.75623	13.48454	0.72831
z	6.29697	-5.96494	0.33203
μ [Debye]			2.05125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41430539	Eh
Final Single Point Energy	-2061.43326436
Nuclear Repulsion	2355.04907631	Eh
Dispersion correction	-0.018958968	Eh

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