epoxiconazole_RS_CONF2_gas

Title:	epoxiconazole_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209715
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_CONF2_gas
Cl	-0.751966	-0.163501	2.645708
F	6.166814	0.333773	0.631567
O	0.198212	1.208743	-1.331708
N	-1.084415	-1.370228	-1.411037
N	-2.029146	-1.942547	-0.657612
N	-2.895050	-1.244223	-2.604414
C	0.704753	0.150317	-0.553319
C	-0.185799	1.159215	0.029924
C	0.268826	-1.251844	-0.949129
C	2.162504	0.219059	-0.232631
C	-1.620942	0.947866	0.347506
C	2.662784	-0.445080	0.883092
C	3.037102	0.926957	-1.047399
C	-1.989599	0.374958	1.557933
C	-2.624736	1.365344	-0.515762
C	4.014672	-0.411634	1.182029
C	4.393098	0.969754	-0.761086
C	-1.619849	-0.959011	-2.570282
C	-3.316098	0.209185	1.910717
C	-3.958929	1.199141	-0.181626
C	4.861051	0.296372	0.349821
C	-4.303545	0.625211	1.031945
C	-3.096126	-1.840102	-1.408961
H	0.303560	1.907698	0.655107
H	0.378820	-1.925193	-0.100739
H	0.946061	-1.605052	-1.730778
H	1.990540	-0.981716	1.540751
H	2.659338	1.458549	-1.910271
H	-2.355920	1.811344	-1.463662
H	4.406918	-0.920474	2.051988
H	5.078321	1.520620	-1.391053
H	-1.051510	-0.465501	-3.342661
H	-3.572044	-0.248940	2.855763
H	-4.727482	1.514755	-0.873505
H	-5.343704	0.492743	1.297811
H	-4.055029	-2.212663	-1.086076

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	1.733473
F2	C21	1.336337
O3	C8	1.415613
O3	C7	1.408098
N4	C9	1.434794
N4	C18	1.341506
N4	N5	1.337055
N5	C23	1.308995
N6	C23	1.350782
N6	C18	1.307153
C7	C9	1.520774
C7	C10	1.494190
C7	C8	1.466673
C8	C11	1.484979
C8	H24	1.091125
C9	H26	1.092876
C9	H25	1.088698
C10	C12	1.391474
C10	C13	1.389204
C11	C14	1.388980
C11	C15	1.388208
C12	C16	1.384949
C12	H27	1.082777
C13	C17	1.386554
C13	H28	1.081593
C14	C19	1.382583
C15	C20	1.385403
C15	H29	1.081523
C16	C21	1.382100
C16	H30	1.081482
C17	C21	1.380774
C17	H31	1.081592
C18	H32	1.078485
C19	C22	1.385774
C19	H33	1.080971
C20	C22	1.385969
C20	H34	1.081195
C22	H35	1.081741
C23	H36	1.078217

Total SCF energy

	Value	Units
Total Energy	-1455.20162742	Eh
Nuclear Repulsion	2061.69392884	Eh
Electronic Energy	-3516.89555626	Eh
One Electron Energy	-6088.18581943	Eh
Two Electron Energy	2571.29026317	Eh
Potential Energy	-2905.75669955	Eh
Kinetic Energy	1450.55507213	Eh
Virial Ratio	2.00320329
Dispersion correction	-0.022213256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.64938	9.82039	0.17101
y	0.26189	-0.08869	0.17320
z	-7.59486	7.73282	0.13796
μ [Debye]			0.71113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20162742	Eh
Final Single Point Energy	-1455.22384068
Nuclear Repulsion	2061.69392884	Eh
Dispersion correction	-0.022213256	Eh

Report data

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