epoxiconazole_RS_CONF10_gas

Title:	epoxiconazole_RS_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438002
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_CONF10_gas
Cl	-0.683298	-0.443739	2.559896
F	6.180753	0.370135	0.512250
O	0.169266	1.385931	-1.251683
N	-1.087001	-1.196065	-1.589525
N	-1.990877	-1.857292	-0.859268
N	-2.948102	-0.983661	-2.689158
C	0.703948	0.249970	-0.613245
C	-0.186691	1.170675	0.101547
C	0.282126	-1.099293	-1.172355
C	2.166042	0.301091	-0.308337
C	-1.612875	0.910599	0.422212
C	2.696409	-0.509240	0.691123
C	3.014178	1.139856	-1.020187
C	-1.949685	0.204669	1.570196
C	-2.638778	1.413300	-0.366120
C	4.051814	-0.492377	0.974468
C	4.373543	1.168203	-0.747579
C	-1.676785	-0.680176	-2.678296
C	-3.266437	-0.007454	1.934091
C	-3.963919	1.201908	-0.020943
C	4.871678	0.347871	0.245055
C	-4.276706	0.496282	1.130145
C	-3.090078	-1.699473	-1.552433
H	0.309571	1.844937	0.801393
H	0.447147	-1.876420	-0.427888
H	0.930528	-1.324433	-2.022730
H	2.044900	-1.151556	1.270343
H	2.613339	1.784030	-1.790950
H	-2.395158	1.963808	-1.264594
H	4.467088	-1.116448	1.754046
H	5.038301	1.820138	-1.298035
H	-1.147665	-0.102429	-3.419785
H	-3.497270	-0.568496	2.828796
H	-4.750365	1.586037	-0.655689
H	-5.309549	0.329486	1.404969
H	-4.029132	-2.119855	-1.229852

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	1.733111
F2	C21	1.336251
O3	C8	1.415723
O3	C7	1.408508
N4	C18	1.341420
N4	N5	1.336970
N4	C9	1.434540
N5	C23	1.309056
N6	C23	1.350810
N6	C18	1.307084
C7	C8	1.466923
C7	C10	1.494423
C7	C9	1.520213
C8	H24	1.091187
C8	C11	1.484745
C9	H25	1.088756
C9	H26	1.092818
C10	C13	1.389097
C10	C12	1.391706
C11	C14	1.389117
C11	C15	1.388039
C12	C16	1.384807
C12	H27	1.082834
C13	C17	1.386720
C13	H28	1.081530
C14	C19	1.382480
C15	H29	1.081511
C15	C20	1.385580
C16	H30	1.081508
C16	C21	1.382113
C17	C21	1.380726
C17	H31	1.081630
C18	H32	1.078687
C19	C22	1.385901
C19	H33	1.080994
C20	H34	1.081182
C20	C22	1.385910
C22	H35	1.081718
C23	H36	1.078240

Total SCF energy

	Value	Units
Total Energy	-1455.20174495	Eh
Nuclear Repulsion	2061.86633537	Eh
Electronic Energy	-3517.06808032	Eh
One Electron Energy	-6088.54515422	Eh
Two Electron Energy	2571.47707390	Eh
Potential Energy	-2905.75558193	Eh
Kinetic Energy	1450.55383698	Eh
Virial Ratio	2.00320423
Dispersion correction	-0.022190681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.79660	9.96922	0.17262
y	1.02875	-0.86765	0.16110
z	-7.37849	7.50185	0.12337
μ [Debye]			0.67715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20174495	Eh
Final Single Point Energy	-1455.22393563
Nuclear Repulsion	2061.86633537	Eh
Dispersion correction	-0.022190681	Eh

Report data

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