triadimefon_CONF21_gas

Title:	triadimefon_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466969
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_CONF21_gas
Cl	5.207619	1.009483	0.856294
O	-0.164056	-0.652838	-0.791108
O	-3.044283	-0.460532	-1.394207
N	-1.373564	1.142877	0.094213
N	-1.887252	1.851702	-0.922207
N	-0.997091	3.267082	0.475939
C	-2.842229	-2.356438	0.074251
C	-2.449953	-1.022827	-0.509076
C	-1.192866	-0.319646	0.061519
C	-3.443071	-2.061037	1.462737
C	-3.892031	-3.018812	-0.814294
C	-1.623962	-3.276070	0.222863
C	1.103007	-0.266290	-0.379844
C	-0.813452	2.037074	0.910132
C	1.723255	-0.899583	0.685404
C	1.737122	0.752891	-1.069314
C	-1.667535	3.128331	-0.654768
C	2.992605	-0.500408	1.070182
C	3.010207	1.147169	-0.688324
C	3.632292	0.523621	0.383840
H	-1.002505	-0.588470	1.105855
H	-4.313182	-1.406736	1.401579
H	-3.771415	-2.999138	1.910454
H	-2.725173	-1.618218	2.156678
H	-4.180853	-3.974509	-0.377567
H	-3.508725	-3.216113	-1.815075
H	-4.792538	-2.414680	-0.911887
H	-1.133215	-3.467693	-0.730624
H	-1.956185	-4.234313	0.621289
H	-0.876850	-2.895037	0.921280
H	-0.283300	1.753580	1.807086
H	1.246366	-1.725198	1.199860
H	1.259262	1.218140	-1.922180
H	-2.010620	3.928332	-1.292983
H	3.490242	-0.996653	1.891607
H	3.518390	1.933503	-1.228641
H	-2.442013	1.357019	-1.623957

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	1.714914
O2	C9	1.377113
O2	C13	1.387085
O3	C8	1.205347
N4	C9	1.474006
N4	N5	1.341424
N4	C14	1.333806
N5	C17	1.322717
N5	H37	1.022215
N6	C14	1.317257
N6	C17	1.321834
C7	C10	1.541482
C7	C12	1.533618
C7	C11	1.526544
C7	C8	1.507537
C8	C9	1.549293
C9	H21	1.095053
C10	H24	1.092255
C10	H23	1.090089
C10	H22	1.090387
C11	H26	1.089685
C11	H27	1.088767
C11	H25	1.089727
C12	H29	1.089654
C12	H30	1.091398
C12	H28	1.089353
C13	C15	1.385829
C13	C16	1.384269
C14	H31	1.079795
C15	C18	1.385151
C15	H32	1.083387
C16	C19	1.386129
C16	H33	1.082676
C17	H34	1.079364
C18	C20	1.388849
C18	H35	1.081037
C19	C20	1.387565
C19	H36	1.080978

Total SCF energy

	Value	Units
Total Energy	-1318.44984011	Eh
Nuclear Repulsion	1718.34731839	Eh
Electronic Energy	-3036.79715849	Eh
One Electron Energy	-5194.11381518	Eh
Two Electron Energy	2157.31665669	Eh
Potential Energy	-2632.61097658	Eh
Kinetic Energy	1314.16113647	Eh
Virial Ratio	2.00326345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.35087	26.86376	-2.48710
y	-20.10997	20.65653	0.54656
z	1.60383	-1.45744	0.14640
μ [Debye]			6.48325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.44984011	Eh
Dispersion correction	-0.01973716	Eh
Final Single Point Energy	-1318.46957726	Eh
Nuclear Repulsion	1718.34731839	Eh

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