triadimefon_CONF7_gas

Title:	triadimefon_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205823
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_CONF7_gas
Cl	5.299134	-0.751832	0.576964
O	-0.405236	-0.432662	-0.713179
O	-3.259748	0.040187	-1.271237
N	-1.317019	1.643891	-0.117599
N	-1.254063	2.477561	0.931034
N	-1.372945	3.628974	-0.988165
C	-3.202909	-1.548251	0.533413
C	-2.683696	-0.402446	-0.317250
C	-1.332152	0.224378	0.093266
C	-2.098185	-2.574879	0.810517
C	-3.685929	-0.937507	1.860149
C	-4.373301	-2.227394	-0.171735
C	0.910352	-0.443735	-0.353099
C	-1.392814	2.350925	-1.258341
C	1.455934	0.328097	0.663920
C	1.721331	-1.303811	-1.085361
C	-1.293019	3.654098	0.359590
C	2.811457	0.224758	0.948170
C	3.070249	-1.398208	-0.802869
C	3.613558	-0.633643	0.219699
H	-1.130618	0.083108	1.159304
H	-1.707095	-3.007922	-0.110052
H	-1.257213	-2.164737	1.371763
H	-2.509614	-3.387693	1.410342
H	-4.488216	-0.216422	1.701058
H	-2.890129	-0.436341	2.413360
H	-4.073080	-1.729737	2.502369
H	-5.191662	-1.534446	-0.361870
H	-4.757174	-3.036879	0.450812
H	-4.072758	-2.656525	-1.127772
H	-1.451394	1.902340	-2.236071
H	0.865292	1.032193	1.234902
H	1.287873	-1.898846	-1.878207
H	-1.257986	4.566223	0.934234
H	3.236744	0.828100	1.737930
H	3.697260	-2.067997	-1.374779

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	1.727071
O2	C9	1.393280
O2	C13	1.364021
O3	C8	1.199104
N4	C9	1.435169
N4	C14	1.344223
N4	N5	1.341119
N5	C17	1.308551
N6	C17	1.350357
N6	C14	1.306445
C7	C11	1.538358
C7	C10	1.533351
C7	C12	1.525872
C7	C8	1.518578
C8	C9	1.545349
C9	H21	1.094080
C10	H23	1.091076
C10	H24	1.090748
C10	H22	1.089920
C11	H26	1.091104
C11	H27	1.090853
C11	H25	1.090384
C12	H29	1.090958
C12	H30	1.090177
C12	H28	1.089056
C13	C16	1.390549
C13	C15	1.388421
C14	H31	1.077319
C15	C18	1.388856
C15	H32	1.081956
C16	C19	1.381410
C16	H33	1.081923
C17	H34	1.078617
C18	C20	1.382349
C18	H35	1.081023
C19	C20	1.387584
C19	H36	1.081130

Total SCF energy

	Value	Units
Total Energy	-1318.08995900	Eh
Nuclear Repulsion	1681.05208369	Eh
Electronic Energy	-2999.14204270	Eh
One Electron Energy	-5140.37073115	Eh
Two Electron Energy	2141.22868845	Eh
Potential Energy	-2631.91072596	Eh
Kinetic Energy	1313.82076695	Eh
Virial Ratio	2.00324945
Dispersion correction	-0.018416386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.91107	29.50383	-0.40724
y	-12.08725	10.69604	-1.39121
z	5.97068	-5.23898	0.73170
μ [Debye]			4.12733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.089959	Eh
Final Single Point Energy	-1318.10837539
Nuclear Repulsion	1681.05208369	Eh
Dispersion correction	-0.018416386	Eh

Report data

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