triadimefon_CONF9_gas

Title:	triadimefon_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205821
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF9_gas
Cl	5.531797	-0.221997	0.417766
O	-0.184032	-0.603353	-0.803165
O	-2.757198	-0.597338	-1.664960
N	-1.288808	1.309061	0.002271
N	-1.273206	2.016730	1.140411
N	-1.494376	3.373804	-0.629100
C	-3.374216	-1.499017	0.478177
C	-2.493553	-0.753203	-0.505581
C	-1.183582	-0.131143	0.033008
C	-2.581143	-2.664749	1.085856
C	-3.801296	-0.520391	1.583176
C	-4.608823	-2.037891	-0.237377
C	1.123474	-0.458678	-0.447673
C	-1.423515	2.137948	-1.048036
C	2.039453	-1.053793	-1.309280
C	1.571202	0.217633	0.679535
C	-1.402287	3.246830	0.711857
C	3.393252	-0.981882	-1.045806
C	2.933595	0.283654	0.942004
C	3.839095	-0.313085	0.085325
H	-1.006111	-0.387995	1.080911
H	-3.219092	-3.211597	1.781221
H	-2.248045	-3.366304	0.320346
H	-1.705141	-2.341229	1.649407
H	-4.373623	0.314598	1.177242
H	-2.962532	-0.103950	2.142289
H	-4.438924	-1.042351	2.298059
H	-5.243991	-2.567612	0.473847
H	-4.344606	-2.735015	-1.032097
H	-5.201024	-1.238716	-0.681717
H	-1.460783	1.799735	-2.070908
H	1.681757	-1.574621	-2.187540
H	0.896391	0.720117	1.359129
H	-1.426986	4.085244	1.389881
H	4.100548	-1.446045	-1.718886
H	3.281226	0.813113	1.818075

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	C20	1.727441
O2	C9	1.386098
O2	C13	1.362673
O3	C8	1.199151
N4	C9	1.444370
N4	C14	1.344747
N4	N5	1.340299
N5	C17	1.308994
N6	C17	1.350099
N6	C14	1.306855
C7	C11	1.536597
C7	C10	1.535308
C7	C12	1.525338
C7	C8	1.516438
C8	C9	1.546952
C9	H21	1.093421
C10	H24	1.090704
C10	H22	1.090667
C10	H23	1.090477
C11	H27	1.090903
C11	H26	1.090667
C11	H25	1.090664
C12	H28	1.090817
C12	H29	1.089666
C12	H30	1.089413
C13	C15	1.391239
C13	C16	1.388688
C14	H31	1.077981
C15	C18	1.381073
C15	H32	1.081919
C16	C19	1.389015
C16	H33	1.081530
C17	H34	1.078547
C18	C20	1.387632
C18	H35	1.081088
C19	C20	1.382001
C19	H36	1.081053

Total SCF energy

	Value	Units
Total Energy	-1318.08886280	Eh
Nuclear Repulsion	1678.94961128	Eh
Electronic Energy	-2997.03847408	Eh
One Electron Energy	-5136.22114901	Eh
Two Electron Energy	2139.18267493	Eh
Potential Energy	-2631.91077894	Eh
Kinetic Energy	1313.82191614	Eh
Virial Ratio	2.00324774
Dispersion correction	-0.018306440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.10847	32.42288	-0.68559
y	-11.20603	10.09557	-1.11046
z	6.60819	-5.80787	0.80033
μ [Debye]			3.89125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.0888628	Eh
Final Single Point Energy	-1318.10716924
Nuclear Repulsion	1678.94961128	Eh
Dispersion correction	-0.018306440	Eh

Report data

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