triadimenol_RR_CONF2_gas

Title:	triadimenol_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433054
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF2_gas
Cl	-5.353703	-0.638138	0.993212
O	3.581723	0.486863	-0.629961
O	0.255370	-0.662767	-0.695261
N	1.138750	1.485756	-0.666702
N	1.403100	2.539991	0.111111
N	1.087533	3.187234	-2.009766
C	3.039547	-1.506743	0.688054
C	2.609939	-0.491401	-0.399358
C	1.225822	0.150439	-0.119141
C	3.387388	-0.797970	2.000806
C	1.937322	-2.535977	0.951833
C	4.281462	-2.242835	0.178417
C	0.969569	1.886070	-1.933394
C	-1.032799	-0.582016	-0.261405
C	1.357949	3.538862	-0.738181
C	-1.529547	0.423998	0.557989
C	-1.875887	-1.599297	-0.696065
C	-2.863116	0.398591	0.944187
C	-3.203457	-1.617279	-0.314547
C	-3.695257	-0.616367	0.510804
H	2.513661	-1.032440	-1.347489
H	1.065652	0.272152	0.958263
H	2.558855	-0.209398	2.401311
H	3.643274	-1.534305	2.763707
H	4.253662	-0.141265	1.903372
H	1.605010	-3.021221	0.033243
H	1.059517	-2.110482	1.441163
H	2.317157	-3.315568	1.614167
H	5.089886	-1.553653	-0.062525
H	4.057703	-2.821852	-0.720050
H	4.649000	-2.940329	0.933030
H	3.657970	1.062969	0.136868
H	0.751410	1.214678	-2.747887
H	1.519055	4.558517	-0.426299
H	-0.915665	1.247311	0.896688
H	-1.482758	-2.380035	-1.333724
H	-3.247823	1.183818	1.579829
H	-3.853210	-2.411589	-0.654338

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	1.727320
O2	H32	0.962153
O2	C8	1.398049
O3	C9	1.391041
O3	C14	1.361665
N4	C9	1.445848
N4	C13	1.339172
N4	N5	1.336520
N5	C15	1.311899
N6	C15	1.346735
N6	C13	1.308731
C7	C11	1.530948
C7	C12	1.530985
C7	C10	1.531885
C7	C8	1.548531
C8	H21	1.095876
C8	C9	1.551212
C9	H22	1.096024
C10	H25	1.091414
C10	H23	1.092377
C10	H24	1.090727
C11	H28	1.091203
C11	H26	1.090734
C11	H27	1.091344
C12	H29	1.089300
C12	H30	1.092049
C12	H31	1.091340
C13	H33	1.077849
C14	C17	1.390894
C14	C16	1.389327
C15	H34	1.078389
C16	H35	1.081394
C16	C18	1.388597
C17	C19	1.381420
C17	H36	1.081994
C18	H37	1.081028
C18	C20	1.382179
C19	C20	1.387406
C19	H38	1.081002

Total SCF energy

	Value	Units
Total Energy	-1319.30264154	Eh
Nuclear Repulsion	1727.14560793	Eh
Electronic Energy	-3046.44824947	Eh
One Electron Energy	-5234.22405463	Eh
Two Electron Energy	2187.77580516	Eh
Potential Energy	-2634.26439477	Eh
Kinetic Energy	1314.96175323	Eh
Virial Ratio	2.00330115
Dispersion correction	-0.020389147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.31453	-33.83241	0.48211
y	-11.88172	10.85749	-1.02423
z	5.44356	-4.81996	0.62360
μ [Debye]			3.28507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30264154	Eh
Final Single Point Energy	-1319.32303069
Nuclear Repulsion	1727.14560793	Eh
Dispersion correction	-0.020389147	Eh

Report data

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