epoxiconazole_RS_CONF11_gas

Title:	epoxiconazole_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209721
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF11_gas
Cl	-0.759722	0.028534	2.637545
F	6.198416	0.347722	0.531903
O	0.227540	1.167413	-1.420902
N	-1.073559	-1.468373	-1.333335
N	-1.497899	-1.148884	-2.558281
N	-3.180821	-1.998127	-1.341512
C	0.728493	0.131950	-0.616759
C	-0.149456	1.169495	-0.061051
C	0.296074	-1.288085	-0.946422
C	2.189241	0.206208	-0.304951
C	-1.588993	0.989920	0.255620
C	3.068224	0.828667	-1.182408
C	2.686916	-0.362511	0.862980
C	-1.980251	0.516016	1.501366
C	-2.578267	1.340075	-0.654940
C	4.425843	0.879625	-0.905674
C	4.040537	-0.320138	1.153658
C	-2.092487	-1.975813	-0.620817
C	-3.313335	0.383363	1.846906
C	-3.917188	1.210079	-0.325594
C	4.890963	0.301279	0.258870
C	-4.284674	0.734527	0.923009
C	-2.764492	-1.479397	-2.517427
H	0.347266	1.930153	0.543762
H	0.488059	-1.921597	-0.079382
H	0.927886	-1.656257	-1.756402
H	2.691830	1.285415	-2.087768
H	2.010681	-0.828723	1.568944
H	-2.288400	1.699830	-1.632655
H	5.114829	1.364291	-1.584131
H	4.430912	-0.754250	2.064107
H	-1.989971	-2.307367	0.401282
H	-3.586628	0.001949	2.820995
H	-4.675692	1.473049	-1.049900
H	-5.329218	0.624376	1.180112
H	-3.412663	-1.350761	-3.369947

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	C14	1.737306
F2	C21	1.336464
O3	C8	1.411143
O3	C7	1.403490
N4	C9	1.434608
N4	C18	1.342904
N4	N5	1.335152
N5	C23	1.309643
N6	C23	1.350995
N6	C18	1.305515
C7	C9	1.520580
C7	C10	1.495501
C7	C8	1.468368
C8	C11	1.484855
C8	H24	1.091390
C9	H26	1.091240
C9	H25	1.090850
C10	C13	1.391109
C10	C12	1.389243
C11	C15	1.389385
C11	C14	1.389083
C12	C16	1.386473
C12	H27	1.081651
C13	C17	1.385128
C13	H28	1.083066
C14	C19	1.383513
C15	C20	1.384947
C15	H29	1.081376
C16	C21	1.380936
C16	H30	1.081622
C17	C21	1.382038
C17	H31	1.081556
C18	H32	1.079409
C19	C22	1.385785
C19	H33	1.081210
C20	C22	1.385715
C20	H34	1.081250
C22	H35	1.081345
C23	H36	1.078640

Total SCF energy

	Value	Units
Total Energy	-1455.19966352	Eh
Nuclear Repulsion	2056.77042722	Eh
Electronic Energy	-3511.97009075	Eh
One Electron Energy	-6078.19177852	Eh
Two Electron Energy	2566.22168777	Eh
Potential Energy	-2905.75253723	Eh
Kinetic Energy	1450.55287370	Eh
Virial Ratio	2.00320346
Dispersion correction	-0.022121480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83157	9.78148	-0.05009
y	-0.79410	0.79871	0.00461
z	-6.53391	7.13475	0.60084
μ [Debye]			1.53255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.19966352	Eh
Final Single Point Energy	-1455.221785
Nuclear Repulsion	2056.77042722	Eh
Dispersion correction	-0.022121480	Eh

Report data

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