tetraconazole_CONF347_gas

Title:	tetraconazole_CONF347_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206278
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_CONF347_gas
Cl	-1.693936	0.824218	-3.021882
Cl	-3.010067	3.468548	1.429504
F	2.867662	-0.376618	1.515878
F	4.058052	-1.268105	-0.048688
F	5.032344	1.111705	0.804998
F	3.145702	2.099564	0.316812
O	2.142198	-0.265305	-0.593161
N	-1.517914	-2.642899	-0.124546
N	-0.793657	-3.313972	0.775905
N	-2.829554	-2.861608	1.593946
C	-0.002155	-1.022278	-1.247362
C	-0.948626	-2.226478	-1.378775
C	1.303913	-1.420547	-0.576722
C	-0.715202	0.127691	-0.580563
C	-1.521748	1.003356	-1.304364
C	-0.660100	0.322790	0.796707
C	3.208858	-0.244461	0.214988
C	-2.227932	2.032858	-0.703045
C	-1.357671	1.337017	1.426999
C	-2.727529	-2.372664	0.385241
C	-2.137367	2.192666	0.667998
C	3.955579	1.073464	-0.002277
C	-1.621301	-3.425023	1.787691
H	0.247079	-0.732097	-2.271742
H	-1.769746	-1.965512	-2.046131
H	-0.428604	-3.078034	-1.820426
H	1.150188	-1.794975	0.435401
H	1.767800	-2.226981	-1.152026
H	-0.059644	-0.334745	1.410331
H	-2.837588	2.698086	-1.297490
H	-1.293049	1.459406	2.498507
H	-3.486440	-1.827653	-0.154259
H	4.278769	1.176309	-1.041397
H	-1.343302	-3.936418	2.695499

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	1.735398
Cl2	C21	1.723186
F3	C17	1.351368
F4	C17	1.355914
F5	C22	1.346320
F6	C22	1.345585
O7	C13	1.427437
O7	C17	1.338396
N8	C12	1.438953
N8	C20	1.340178
N8	N9	1.336301
N9	C23	1.311883
N10	C23	1.347163
N10	C20	1.307839
C11	C12	1.537262
C11	C13	1.521246
C11	C14	1.508471
C11	H24	1.093470
C12	H26	1.091158
C12	H25	1.089819
C13	H28	1.093847
C13	H27	1.090055
C14	C15	1.393267
C14	C16	1.392111
C15	C18	1.385696
C16	C19	1.382942
C16	H29	1.081404
C17	C22	1.530269
C18	C21	1.383293
C18	H30	1.080543
C19	C21	1.384248
C19	H31	1.080409
C20	H32	1.078908
C22	H33	1.093069
C23	H34	1.078389

Total SCF energy

	Value	Units
Total Energy	-2061.41704073	Eh
Nuclear Repulsion	2370.13813861	Eh
Electronic Energy	-4431.55517934	Eh
One Electron Energy	-7552.11733544	Eh
Two Electron Energy	3120.56215610	Eh
Potential Energy	-4117.28219401	Eh
Kinetic Energy	2055.86515327	Eh
Virial Ratio	2.00270051
Dispersion correction	-0.019543645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35817	11.23958	-0.11859
y	-17.30359	16.99281	-0.31078
z	-2.89329	1.46988	-1.42341
μ [Debye]			3.71549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41704073	Eh
Final Single Point Energy	-2061.43658438
Nuclear Repulsion	2370.13813861	Eh
Dispersion correction	-0.019543645	Eh

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