triadimefon_CONF6_gas

Title:	triadimefon_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465962
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_CONF6_gas
Cl	5.429206	0.534940	0.082501
O	-0.277548	-0.434841	-0.846225
O	-3.200406	-0.071371	-0.977146
N	-1.324148	1.229879	0.393172
N	-1.414304	1.746374	1.625556
N	-1.760851	3.272798	0.112460
C	-2.878875	-2.192285	0.129452
C	-2.519194	-0.791309	-0.301895
C	-1.158722	-0.212396	0.185634
C	-4.042763	-2.709987	-0.711701
C	-1.679114	-3.138168	0.007338
C	-3.307253	-2.081991	1.605636
C	1.067556	-0.216108	-0.584965
C	-1.543727	2.132083	-0.536212
C	1.722652	-0.863693	0.449500
C	1.750312	0.644374	-1.426735
C	-1.679094	2.996885	1.445232
C	3.071415	-0.627521	0.656556
C	3.102196	0.873120	-1.225760
C	3.757146	0.244328	-0.177320
H	-0.840361	-0.602852	1.155390
H	-4.322253	-3.705968	-0.368560
H	-4.922658	-2.073769	-0.632960
H	-3.776755	-2.786637	-1.765716
H	-1.988636	-4.139609	0.305214
H	-0.847416	-2.866710	0.659874
H	-1.304766	-3.199140	-1.013853
H	-3.582041	-3.072400	1.968752
H	-4.175642	-1.434417	1.727867
H	-2.512549	-1.715593	2.258892
H	-1.539636	1.984588	-1.603057
H	1.211383	-1.574082	1.087309
H	1.241872	1.112814	-2.259833
H	-1.811216	3.725243	2.228147
H	3.590923	-1.133667	1.457946
H	3.644167	1.536117	-1.885735
H	-1.953243	4.169252	-0.312980

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	1.716900
O2	C9	1.375021
O2	C13	1.387590
O3	C8	1.199302
N4	C9	1.466491
N4	N5	1.339278
N4	C14	1.313751
N5	C17	1.290894
N6	C17	1.363486
N6	H37	1.010764
N6	C14	1.330094
C7	C11	1.532656
C7	C12	1.541036
C7	C10	1.526496
C7	C8	1.509359
C8	C9	1.556827
C9	H21	1.092811
C10	H24	1.089763
C10	H23	1.088664
C10	H22	1.089880
C11	H25	1.089687
C11	H27	1.089351
C11	H26	1.091428
C12	H30	1.092037
C12	H28	1.090079
C12	H29	1.090134
C13	C15	1.385148
C13	C16	1.383894
C14	H31	1.077000
C15	C18	1.384851
C15	H32	1.082981
C16	C19	1.385751
C16	H33	1.082589
C17	H34	1.077459
C18	H35	1.080878
C18	C20	1.387695
C19	C20	1.386927
C19	H36	1.081140

Total SCF energy

	Value	Units
Total Energy	-1318.46088791	Eh
Nuclear Repulsion	1705.45710695	Eh
Electronic Energy	-3023.91799486	Eh
One Electron Energy	-5169.56977315	Eh
Two Electron Energy	2145.65177828	Eh
Potential Energy	-2632.64149786	Eh
Kinetic Energy	1314.18060995	Eh
Virial Ratio	2.00325699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.65789	27.18326	-2.47464
y	-16.04513	18.76849	2.72336
z	2.65474	-2.17767	0.47707
μ [Debye]			9.43145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.46088791	Eh
Dispersion correction	-0.01906454	Eh
Final Single Point Energy	-1318.47995245	Eh
Nuclear Repulsion	1705.45710695	Eh

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