triadimefon_CONF26_gas

Title:	triadimefon_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465940
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF26_gas
Cl	5.238492	0.867141	0.596991
O	-0.247971	-0.631731	-0.812988
O	-3.186731	-0.301615	-1.175263
N	-1.337356	1.143227	0.249844
N	-1.901164	1.928277	-0.680864
N	-0.830950	3.225612	0.705825
C	-2.897453	-2.325644	0.090909
C	-2.526036	-0.950521	-0.403677
C	-1.212245	-0.319123	0.120652
C	-1.681703	-3.258540	0.139294
C	-3.452275	-2.124213	1.515642
C	-3.977687	-2.923905	-0.807384
C	1.050917	-0.292365	-0.464458
C	-0.667093	1.966914	1.057431
C	1.710837	-0.968162	0.549788
C	1.672790	0.729677	-1.160652
C	-1.600728	3.177580	-0.367966
C	3.006718	-0.606485	0.878905
C	2.972788	1.085412	-0.836651
C	3.633107	0.422821	0.188239
H	-0.968796	-0.657361	1.133407
H	-2.009534	-4.241649	0.475598
H	-1.216697	-3.382947	-0.837792
H	-0.915134	-2.933114	0.844896
H	-2.713823	-1.715977	2.209408
H	-3.754408	-3.092627	1.914595
H	-4.329829	-1.477476	1.525181
H	-3.622639	-3.060136	-1.828716
H	-4.876115	-2.310293	-0.841669
H	-4.261080	-3.903807	-0.424181
H	-0.075086	1.612854	1.888162
H	1.242796	-1.797675	1.066104
H	1.161468	1.228120	-1.974457
H	-1.960229	4.025384	-0.931043
H	3.534375	-1.135252	1.660292
H	3.470665	1.874254	-1.382856
H	-2.540529	1.495764	-1.351261

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.715156
O2	C13	1.386994
O2	C9	1.378126
O3	C8	1.205380
N4	N5	1.341790
N4	C14	1.334132
N4	C9	1.473367
N5	H37	1.022393
N5	C17	1.322469
N6	C14	1.317117
N6	C17	1.322079
C7	C11	1.542163
C7	C10	1.533194
C7	C12	1.527008
C7	C8	1.507823
C8	C9	1.549074
C9	H21	1.095146
C10	H23	1.089222
C10	H22	1.089531
C10	H24	1.091515
C11	H25	1.092373
C11	H26	1.090080
C11	H27	1.090165
C12	H28	1.089833
C12	H29	1.088516
C12	H30	1.089662
C13	C15	1.385962
C13	C16	1.384190
C14	H31	1.079789
C15	C18	1.385076
C15	H32	1.083391
C16	C19	1.386189
C16	H33	1.082670
C17	H34	1.079383
C18	C20	1.388832
C18	H35	1.081010
C19	C20	1.387605
C19	H36	1.080969

Total SCF energy

	Value	Units
Total Energy	-1318.44982930	Eh
Nuclear Repulsion	1719.95689416	Eh
Electronic Energy	-3038.40672346	Eh
One Electron Energy	-5197.32458702	Eh
Two Electron Energy	2158.91786356	Eh
Potential Energy	-2632.61099409	Eh
Kinetic Energy	1314.16116479	Eh
Virial Ratio	2.00326342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.56889	27.13538	-2.43351
y	-19.79276	20.36066	0.56790
z	2.00363	-1.69340	0.31023
μ [Debye]			6.40044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.4498293	Eh
Dispersion correction	-0.0198017	Eh
Final Single Point Energy	-1318.469631	Eh
Nuclear Repulsion	1719.95689416	Eh

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