triadimefon_CONF17_water

Title:	triadimefon_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465953
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_CONF17_water
Cl	-5.496437	0.269533	0.546843
O	0.241242	0.251098	-0.638173
O	3.523113	-0.098369	-0.213559
N	1.438441	-1.600161	0.106500
N	1.587593	-2.202384	-1.078748
N	2.174472	-3.627204	0.460949
C	2.546516	2.091161	-0.061387
C	2.538556	0.573852	-0.048395
C	1.210379	-0.164721	0.244882
C	3.942866	2.572724	0.337515
C	2.257090	2.552302	-1.499555
C	1.517963	2.680131	0.907412
C	-1.086664	0.205951	-0.288095
C	1.825924	-2.481039	1.017691
C	-1.925744	0.989085	-1.069378
C	-1.596357	-0.557794	0.750309
C	2.009006	-3.427057	-0.838807
C	-3.285102	1.008884	-0.816455
C	-2.961501	-0.532050	1.005901
C	-3.795287	0.246756	0.224421
H	0.953157	-0.006983	1.300367
H	3.951852	3.662894	0.345683
H	4.219293	2.231454	1.336226
H	4.710150	2.243342	-0.362074
H	2.358377	3.637695	-1.543504
H	1.251542	2.300353	-1.832234
H	2.969402	2.123979	-2.205833
H	0.486250	2.482929	0.617675
H	1.637501	3.763673	0.929965
H	1.665191	2.314664	1.925263
H	1.834480	-2.250363	2.071571
H	-1.515724	1.585022	-1.874561
H	-0.975522	-1.187789	1.373587
H	2.178971	-4.143899	-1.625588
H	-3.935180	1.621827	-1.425478
H	-3.359206	-1.129122	1.814861
H	1.320561	-1.757468	-1.954275

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	1.731585
O2	C13	1.374019
O2	C9	1.375470
O3	C8	1.203542
N4	C9	1.460017
N4	C14	1.325277
N4	N5	1.337809
N5	C17	1.317188
N5	H37	1.017744
N6	C14	1.321038
N6	C17	1.325445
C7	C12	1.530810
C7	C8	1.517385
C7	C10	1.529974
C7	C11	1.537773
C8	C9	1.547758
C9	H21	1.097767
C10	H22	1.090238
C10	H24	1.089331
C10	H23	1.091009
C11	H27	1.090723
C11	H25	1.090994
C11	H26	1.088706
C12	H30	1.091450
C12	H29	1.090349
C12	H28	1.089618
C13	C16	1.386137
C13	C15	1.388437
C14	H31	1.078864
C15	C18	1.382829
C15	H32	1.082394
C16	H33	1.082038
C16	C19	1.389103
C17	H34	1.077857
C18	C20	1.387282
C18	H35	1.081300
C19	C20	1.382913
C19	H36	1.081240

Solvation input


CPCM Dielectric	-0.12564932Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.54349849	Eh
Nuclear Repulsion	1705.13287908	Eh
Electronic Energy	-3023.67637756	Eh
One Electron Energy	-5166.55782685	Eh
Two Electron Energy	2142.88144929	Eh
Potential Energy	-2632.64487097	Eh
Kinetic Energy	1314.10137249	Eh
Virial Ratio	2.00338035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.16466	-23.88447	2.28019
y	16.27260	-17.84673	-1.57413
z	-1.58404	0.89109	-0.69295
μ [Debye]			7.25964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54349849	Eh
Dispersion correction	-0.01949506	Eh
Final Single Point Energy	-1318.56299354	Eh
CPCM Dielectric	-0.12564932	Eh
Nuclear Repulsion	1705.13287908	Eh

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