triadimefon_CONF8_gas

Title:	triadimefon_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205822
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_CONF8_gas
Cl	5.525406	-0.248421	0.409191
O	-0.193916	-0.583971	-0.811025
O	-2.788570	-0.542920	-1.649951
N	-1.290013	1.327797	0.009057
N	-1.277807	2.027810	1.151956
N	-1.496122	3.396421	-0.608949
C	-3.356495	-1.513772	0.476853
C	-2.501865	-0.730682	-0.500815
C	-1.188163	-0.112144	0.032741
C	-2.538680	-2.683154	1.042660
C	-3.778818	-0.566893	1.611234
C	-4.595325	-2.051342	-0.232351
C	1.115347	-0.450317	-0.455929
C	-1.423231	2.163437	-1.036029
C	2.025757	-1.060119	-1.313090
C	1.568984	0.229385	0.666794
C	-1.405918	3.260652	0.731298
C	3.380169	-0.998943	-1.049810
C	2.931887	0.284766	0.929078
C	3.831742	-0.326219	0.076699
H	-1.004506	-0.373974	1.078146
H	-1.654190	-2.362759	1.594387
H	-3.155560	-3.252495	1.738853
H	-2.214369	-3.363797	0.254854
H	-2.937110	-0.153674	2.168348
H	-4.400376	-1.112640	2.322440
H	-4.366323	0.270446	1.232842
H	-5.210956	-2.608455	0.475109
H	-4.335103	-2.723787	-1.049389
H	-5.205892	-1.249378	-0.645750
H	-1.458556	1.832427	-2.061288
H	1.662981	-1.583958	-2.187476
H	0.898683	0.742252	1.342992
H	-1.433459	4.094627	1.414707
H	4.083518	-1.474594	-1.718950
H	3.284402	0.817176	1.801387

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	1.727745
O2	C9	1.386755
O2	C13	1.363131
O3	C8	1.199153
N4	C9	1.443733
N4	C14	1.344710
N4	N5	1.340293
N5	C17	1.308917
N6	C17	1.350123
N6	C14	1.306889
C7	C11	1.536801
C7	C10	1.535061
C7	C12	1.525337
C7	C8	1.516396
C8	C9	1.546960
C9	H21	1.093232
C10	H22	1.090586
C10	H23	1.090585
C10	H24	1.090454
C11	H26	1.090866
C11	H25	1.090687
C11	H27	1.090632
C12	H28	1.090814
C12	H29	1.089701
C12	H30	1.089421
C13	C15	1.391197
C13	C16	1.388628
C14	H31	1.077948
C15	C18	1.381119
C15	H32	1.081926
C16	C19	1.389016
C16	H33	1.081471
C17	H34	1.078573
C18	C20	1.387623
C18	H35	1.081061
C19	C20	1.381880
C19	H36	1.081041

Total SCF energy

	Value	Units
Total Energy	-1318.08894606	Eh
Nuclear Repulsion	1678.88514955	Eh
Electronic Energy	-2996.97409560	Eh
One Electron Energy	-5136.08797091	Eh
Two Electron Energy	2139.11387531	Eh
Potential Energy	-2631.91087316	Eh
Kinetic Energy	1313.82192711	Eh
Virial Ratio	2.00324779
Dispersion correction	-0.018298801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87341	32.21233	-0.66108
y	-11.39540	10.25521	-1.14019
z	6.58430	-5.79582	0.78848
μ [Debye]			3.90377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.08894606	Eh
Final Single Point Energy	-1318.10724486
Nuclear Repulsion	1678.88514955	Eh
Dispersion correction	-0.018298801	Eh

Report data

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