triadimefon_CONF6_gas

Title:	triadimefon_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466971
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	5.277039	0.962197	0.010403
O	-0.312932	-0.679284	-0.596412
O	-3.405681	-0.263312	-0.602303
N	-1.322896	1.306817	0.134168
N	-1.995161	1.920522	-0.852550
N	-0.725625	3.415852	0.099092
C	-2.732218	-2.302173	0.465233
C	-2.564589	-0.864721	0.017663
C	-1.218982	-0.153803	0.298891
C	-4.190795	-2.510450	0.889210
C	-2.424976	-3.186497	-0.760549
C	-1.800170	-2.675937	1.619034
C	1.009175	-0.298258	-0.422505
C	-0.537873	2.243873	0.669764
C	1.610596	0.430845	-1.433382
C	1.711774	-0.651806	0.719056
C	-1.637193	3.193660	-0.831814
C	2.935800	0.814545	-1.303024
C	3.033136	-0.257383	0.853602
C	3.640634	0.477703	-0.156311
H	-0.921198	-0.276913	1.345516
H	-4.887820	-2.293116	0.082620
H	-4.331689	-3.551800	1.177438
H	-4.459681	-1.894248	1.748056
H	-1.394909	-3.087232	-1.099606
H	-3.089113	-2.958428	-1.593532
H	-2.584586	-4.229342	-0.485994
H	-1.998618	-3.704557	1.917558
H	-1.961905	-2.058742	2.505638
H	-0.745418	-2.636449	1.342452
H	0.156239	2.034628	1.470090
H	1.059530	0.676811	-2.331879
H	1.259232	-1.258440	1.494657
H	-2.060049	3.932837	-1.495126
H	3.418692	1.373837	-2.092128
H	3.594283	-0.536474	1.734508
H	-2.760680	1.413575	-1.298607

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	1.714745
O2	C13	1.386864
O2	C9	1.377906
O3	C8	1.205606
N4	C14	1.334615
N4	C9	1.473548
N4	N5	1.342455
N5	C17	1.322668
N5	H37	1.020775
N6	C14	1.316986
N6	C17	1.321708
C7	C10	1.533161
C7	C12	1.529598
C7	C11	1.542390
C7	C8	1.514822
C8	C9	1.547628
C9	H21	1.095105
C10	H22	1.087964
C10	H23	1.089650
C10	H24	1.090698
C11	H25	1.088968
C11	H26	1.089474
C11	H27	1.090129
C12	H28	1.089292
C12	H29	1.092316
C12	H30	1.091127
C13	C15	1.383897
C13	C16	1.386291
C14	H31	1.079860
C15	C18	1.385779
C15	H32	1.082345
C16	C19	1.385521
C16	H33	1.083677
C17	H34	1.079432
C18	H35	1.081054
C18	C20	1.387517
C19	H36	1.081098
C19	C20	1.389003

Total SCF energy

	Value	Units
Total Energy	-1318.44874234	Eh
Nuclear Repulsion	1720.05167500	Eh
Electronic Energy	-3038.50041733	Eh
One Electron Energy	-5197.57449445	Eh
Two Electron Energy	2159.07407711	Eh
Potential Energy	-2632.60829367	Eh
Kinetic Energy	1314.15955133	Eh
Virial Ratio	2.00326383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.07502	25.75435	-2.32067
y	-20.33442	20.99477	0.66035
z	4.88478	-4.70803	0.17675
μ [Debye]			6.14926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.44874234	Eh
Dispersion correction	-0.0197612	Eh
Final Single Point Energy	-1318.46850353	Eh
Nuclear Repulsion	1720.051675	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License