epoxiconazole_RS_CONF6_gas

Title:	epoxiconazole_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437997
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF6_gas
Cl	-1.529171	-0.197621	2.379932
F	5.574870	-0.823877	0.552660
O	0.206891	2.267329	-0.814475
N	-0.436657	-1.313360	-1.481238
N	0.494412	-2.206089	-1.828551
N	-1.151857	-3.200326	-0.675755
C	0.403287	0.872408	-0.700894
C	-0.372593	1.625386	0.298096
C	-0.292056	0.083350	-1.797405
C	1.784289	0.433876	-0.350463
C	-1.854192	1.583575	0.373758
C	1.982638	-0.624134	0.528617
C	2.885520	1.064932	-0.914427
C	-2.486278	0.777809	1.316539
C	-2.648971	2.350075	-0.471527
C	3.261046	-1.056284	0.838443
C	4.171589	0.644720	-0.614351
C	-1.413330	-1.924539	-0.791877
C	-3.866560	0.718831	1.412898
C	-4.031495	2.301948	-0.385572
C	4.337212	-0.414101	0.256902
C	-4.639922	1.485507	0.555076
C	0.025602	-3.321189	-1.325545
H	0.130293	1.821967	1.244454
H	0.293586	0.152120	-2.714214
H	-1.278640	0.500814	-2.000096
H	1.132786	-1.113633	0.987537
H	2.745195	1.900201	-1.588089
H	-2.171169	2.991735	-1.199783
H	3.421682	-1.878355	1.522406
H	5.033997	1.132885	-1.047516
H	-2.284940	-1.408569	-0.418911
H	-4.328475	0.077603	2.150797
H	-4.632840	2.905686	-1.051487
H	-5.718152	1.441917	0.627060
H	0.548188	-4.258211	-1.435475

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	1.731566
F2	C21	1.336857
O3	C7	1.413250
O3	C8	1.409151
N4	C9	1.439330
N4	C18	1.342627
N4	N5	1.335845
N5	C23	1.310056
N6	C23	1.350276
N6	C18	1.307473
C7	C10	1.490731
C7	C8	1.472055
C7	C9	1.519359
C8	C11	1.484119
C8	H24	1.089556
C9	H26	1.090279
C9	H25	1.090066
C10	C13	1.388883
C10	C12	1.389787
C11	C14	1.391987
C11	C15	1.390576
C12	C16	1.384584
C12	H27	1.082804
C13	H28	1.082213
C13	C17	1.385856
C14	C19	1.384898
C15	H29	1.081841
C15	C20	1.386029
C16	H30	1.081393
C16	C21	1.381565
C17	H31	1.081520
C17	C21	1.381164
C18	H32	1.079367
C19	H33	1.081219
C19	C22	1.386268
C20	H34	1.081461
C20	C22	1.386210
C22	H35	1.081509
C23	H36	1.078513

Total SCF energy

	Value	Units
Total Energy	-1455.20350210	Eh
Nuclear Repulsion	2047.81071290	Eh
Electronic Energy	-3503.01421500	Eh
One Electron Energy	-6060.00880555	Eh
Two Electron Energy	2556.99459055	Eh
Potential Energy	-2905.74095183	Eh
Kinetic Energy	1450.53744973	Eh
Virial Ratio	2.00321677
Dispersion correction	-0.021234853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.76780	8.55693	-1.21088
y	4.93417	-3.78450	1.14966
z	-8.35259	8.19826	-0.15432
μ [Debye]			4.26216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.2035021	Eh
Final Single Point Energy	-1455.22473695
Nuclear Repulsion	2047.8107129	Eh
Dispersion correction	-0.021234853	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License