triadimefon_CONF5_gas

Title:	triadimefon_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205825
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_CONF5_gas
Cl	5.334937	-0.666822	0.543184
O	-0.381653	-0.451804	-0.714583
O	-3.228573	-0.015766	-1.287703
N	-1.322030	1.606971	-0.094218
N	-1.257932	2.425391	0.966546
N	-1.406292	3.604911	-0.933116
C	-3.181152	-1.604343	0.515527
C	-2.660392	-0.454103	-0.327464
C	-1.318409	0.184050	0.097322
C	-2.073526	-2.626446	0.796299
C	-3.677666	-1.002312	1.840882
C	-4.342792	-2.286223	-0.201330
C	0.935832	-0.438707	-0.361467
C	-1.415760	2.330999	-1.222993
C	1.472643	0.339978	0.654988
C	1.759002	-1.280345	-1.101601
C	-1.314451	3.609958	0.413953
C	2.831605	0.262108	0.930616
C	3.110928	-1.350279	-0.826842
C	3.645355	-0.578750	0.195143
H	-1.117368	0.032142	1.162040
H	-2.484030	-3.441835	1.393002
H	-1.676119	-3.056114	-0.122926
H	-1.237095	-2.212938	1.362197
H	-4.074695	-1.798657	2.472000
H	-4.476672	-0.278202	1.678601
H	-2.886572	-0.507899	2.406962
H	-4.033450	-2.709617	-1.156882
H	-5.163348	-1.596914	-0.394371
H	-4.727107	-3.100218	0.414745
H	-1.478444	1.897559	-2.207181
H	0.872064	1.030050	1.232324
H	1.332694	-1.880716	-1.894330
H	-1.282889	4.513124	1.002739
H	3.250147	0.871560	1.719213
H	3.747381	-2.006279	-1.404100

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	1.727303
O2	C9	1.393202
O2	C13	1.364049
O3	C8	1.198761
N4	C9	1.435759
N4	C14	1.344297
N4	N5	1.341320
N5	C17	1.308340
N6	C17	1.350206
N6	C14	1.306511
C7	C11	1.538029
C7	C10	1.533089
C7	C12	1.525861
C7	C8	1.518182
C8	C9	1.545510
C9	H21	1.094129
C10	H24	1.091259
C10	H22	1.090609
C10	H23	1.089735
C11	H27	1.091201
C11	H25	1.090920
C11	H26	1.090450
C12	H30	1.090795
C12	H28	1.089970
C12	H29	1.088909
C13	C16	1.390598
C13	C15	1.388415
C14	H31	1.077230
C15	C18	1.388817
C15	H32	1.081763
C16	C19	1.381335
C16	H33	1.081944
C17	H34	1.078598
C18	C20	1.382082
C18	H35	1.080969
C19	C20	1.387560
C19	H36	1.081034

Total SCF energy

	Value	Units
Total Energy	-1318.08996793	Eh
Nuclear Repulsion	1680.77765937	Eh
Electronic Energy	-2998.86762730	Eh
One Electron Energy	-5139.83029019	Eh
Two Electron Energy	2140.96266290	Eh
Potential Energy	-2631.91532947	Eh
Kinetic Energy	1313.82536155	Eh
Virial Ratio	2.00324595
Dispersion correction	-0.018387623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93598	29.52136	-0.41463
y	-12.56056	11.16599	-1.39457
z	5.92003	-5.19868	0.72135
μ [Debye]			4.12765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.08996793	Eh
Final Single Point Energy	-1318.10835555
Nuclear Repulsion	1680.77765937	Eh
Dispersion correction	-0.018387623	Eh

Report data

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