epoxiconazole_RR_CONF7_gas

Title:	epoxiconazole_RR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209743
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_RR_CONF7_gas
Cl	0.447784	-1.605068	2.326550
F	-4.493476	2.760415	0.254382
O	0.860965	-0.042641	-1.724054
N	3.054631	1.147927	-0.325130
N	3.702104	0.596110	0.707208
N	4.937136	0.455889	-1.159431
C	0.633529	0.684595	-0.539300
C	0.868994	-0.763761	-0.506079
C	1.727115	1.673277	-0.176455
C	-0.742142	1.223509	-0.339692
C	-0.257569	-1.702466	-0.274336
C	-1.215069	1.450005	0.948722
C	-1.558653	1.520922	-1.422823
C	-0.530002	-2.161539	1.008772
C	-1.062540	-2.145064	-1.315840
C	-2.481718	1.968927	1.158457
C	-2.828603	2.042134	-1.229391
C	3.803354	1.046560	-1.433468
C	-1.571625	-3.037486	1.261319
C	-2.106702	-3.024679	-1.079851
C	-3.269629	2.259541	0.060976
C	-2.361136	-3.470408	0.207813
C	4.825078	0.198444	0.160481
H	1.847682	-1.121005	-0.188931
H	1.611544	2.000240	0.855572
H	1.621997	2.555551	-0.811920
H	-0.600623	1.197191	1.804054
H	-1.208987	1.336113	-2.429674
H	-0.864798	-1.792380	-2.318748
H	-2.856464	2.137731	2.158809
H	-3.469553	2.273152	-2.069436
H	3.484710	1.412799	-2.396778
H	-1.763307	-3.372493	2.271193
H	-2.722190	-3.361400	-1.902920
H	-3.176361	-4.155191	0.398675
H	5.595012	-0.290790	0.736155

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	1.732704
F2	C21	1.336444
O3	C8	1.415465
O3	C7	1.408631
N4	C9	1.435408
N4	C18	1.341370
N4	N5	1.337701
N5	C23	1.310770
N6	C23	1.349445
N6	C18	1.307459
C7	C9	1.518249
C7	C10	1.490886
C7	C8	1.467747
C8	C11	1.484593
C8	H24	1.089053
C9	H26	1.092370
C9	H25	1.088734
C10	C12	1.391032
C10	C13	1.388639
C11	C14	1.389724
C11	C15	1.388741
C12	C16	1.384799
C12	H27	1.083075
C13	C17	1.386308
C13	H28	1.081744
C14	C19	1.384212
C15	C20	1.385528
C15	H29	1.081347
C16	C21	1.381928
C16	H30	1.081496
C17	C21	1.380875
C17	H31	1.081602
C18	H32	1.078717
C19	C22	1.385866
C19	H33	1.081118
C20	C22	1.386178
C20	H34	1.081503
C22	H35	1.081641
C23	H36	1.078679

Total SCF energy

	Value	Units
Total Energy	-1455.20631938	Eh
Nuclear Repulsion	2034.96150626	Eh
Electronic Energy	-3490.16782564	Eh
One Electron Energy	-6034.51994560	Eh
Two Electron Energy	2544.35211996	Eh
Potential Energy	-2905.74944033	Eh
Kinetic Energy	1450.54312096	Eh
Virial Ratio	2.00321479
Dispersion correction	-0.020024433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05297	-2.22499	-1.17202
y	-1.42699	1.48211	0.05512
z	-7.12452	6.98791	-0.13661
μ [Debye]			3.00249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20631938	Eh
Final Single Point Energy	-1455.22634381
Nuclear Repulsion	2034.96150626	Eh
Dispersion correction	-0.020024433	Eh

Report data

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