tetraconazole_CONF214_gas

Title:	tetraconazole_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433329
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_CONF214_gas
Cl	-1.608525	0.768123	-3.053002
Cl	-3.333280	3.422091	1.250789
F	3.459404	-0.827174	1.271742
F	4.111572	-0.867978	-0.786106
F	5.183537	1.192149	0.579091
F	3.200661	1.904317	1.159739
O	2.068399	-0.107804	-0.321220
N	-1.503526	-2.639616	-0.082587
N	-0.823221	-3.261029	0.885738
N	-2.933939	-2.881080	1.535468
C	0.027861	-0.982889	-1.133176
C	-0.859955	-2.226739	-1.301290
C	1.303479	-1.311801	-0.372772
C	-0.774870	0.147629	-0.538432
C	-1.562906	0.979195	-1.331154
C	-0.824054	0.364438	0.835874
C	3.339813	-0.180450	0.093425
C	-2.348995	1.988245	-0.797557
C	-1.602780	1.358763	1.399290
C	-2.759505	-2.412045	0.327063
C	-2.360218	2.171730	0.573500
C	3.889754	1.243163	0.209818
C	-1.720918	-3.386757	1.834370
H	0.332250	-0.701272	-2.144696
H	-1.640569	-2.010110	-2.030108
H	-0.278818	-3.065909	-1.686754
H	1.106011	-1.688843	0.630870
H	1.841366	-2.095153	-0.914646
H	-0.242832	-0.261298	1.499503
H	-2.942212	2.618939	-1.444003
H	-1.618864	1.498482	2.470557
H	-3.497222	-1.911597	-0.281507
H	3.803960	1.779556	-0.738916
H	-1.493160	-3.868366	2.772331

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	1.735337
Cl2	C21	1.723071
F3	C17	1.349439
F4	C17	1.357159
F5	C22	1.346417
F6	C22	1.346968
O7	C17	1.339291
O7	C13	1.427364
N8	N9	1.336646
N8	C20	1.340554
N8	C12	1.438711
N9	C23	1.312086
N10	C20	1.307923
N10	C23	1.347765
C11	H24	1.093222
C11	C13	1.521052
C11	C14	1.508698
C11	C12	1.537414
C12	H25	1.089707
C12	H26	1.091104
C13	H27	1.090161
C13	H28	1.093888
C14	C16	1.392172
C14	C15	1.393166
C15	C18	1.385945
C16	C19	1.382944
C16	H29	1.081558
C17	C22	1.530574
C18	C21	1.383326
C18	H30	1.080543
C19	C21	1.384398
C19	H31	1.080460
C20	H32	1.079366
C22	H33	1.093240
C23	H34	1.078699

Total SCF energy

	Value	Units
Total Energy	-2061.41672596	Eh
Nuclear Repulsion	2352.41385588	Eh
Electronic Energy	-4413.83058184	Eh
One Electron Energy	-7516.55854408	Eh
Two Electron Energy	3102.72796224	Eh
Potential Energy	-4117.27169082	Eh
Kinetic Energy	2055.85496486	Eh
Virial Ratio	2.00270533
Dispersion correction	-0.019182005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.57260	12.25311	-0.31949
y	-16.22347	16.11787	-0.10560
z	-1.40385	0.12851	-1.27535
μ [Debye]			3.35261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41672596	Eh
Final Single Point Energy	-2061.43590797
Nuclear Repulsion	2352.41385588	Eh
Dispersion correction	-0.019182005	Eh

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