triadimenol_RR_CONF6_gas

Title:	triadimenol_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205776
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF6_gas
Cl	-5.594122	-0.372060	0.589868
O	2.845142	-0.444437	-1.686333
O	0.091144	-0.862510	-0.733618
N	1.122824	1.152188	-0.193699
N	1.162972	1.998061	0.843535
N	1.030669	3.131627	-1.083547
C	3.554652	-1.027748	0.602111
C	2.427722	-0.966351	-0.455645
C	1.120149	-0.282237	0.010087
C	4.718358	-1.822057	-0.002092
C	4.059688	0.354079	1.025405
C	3.060383	-1.781553	1.840109
C	1.032091	1.848777	-1.340077
C	-1.204668	-0.682445	-0.363252
C	1.114454	3.170777	0.262164
C	-1.628269	0.086933	0.713321
C	-2.143273	-1.347941	-1.146827
C	-2.983826	0.176080	1.002718
C	-3.490115	-1.254891	-0.856362
C	-3.909336	-0.491419	0.223753
H	2.143036	-2.004150	-0.658388
H	0.968451	-0.425992	1.083496
H	5.144555	-1.336040	-0.879008
H	5.517690	-1.933279	0.732278
H	4.405517	-2.824210	-0.302598
H	4.896768	0.242561	1.716322
H	3.297821	0.946931	1.529832
H	4.439052	0.945336	0.186934
H	2.313885	-1.226448	2.409757
H	3.891865	-1.970817	2.520389
H	2.630466	-2.750625	1.577063
H	3.361479	0.352726	-1.533669
H	0.953700	1.389022	-2.311761
H	1.134638	4.087880	0.829463
H	-0.939279	0.643104	1.333545
H	-1.807197	-1.942844	-1.985762
H	-3.310110	0.778299	1.839110
H	-4.212824	-1.776019	-1.468593

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	1.728233
O2	C8	1.400438
O2	H32	0.961966
O3	C9	1.395946
O3	C14	1.359678
N4	C9	1.448831
N4	C13	1.344489
N4	N5	1.339017
N5	C15	1.309813
N6	C15	1.348885
N6	C13	1.308248
C7	C8	1.546799
C7	C10	1.533036
C7	C12	1.531392
C7	C11	1.530910
C8	C9	1.547471
C8	H21	1.095070
C9	H22	1.093565
C10	H25	1.092009
C10	H24	1.091147
C10	H23	1.089421
C11	H28	1.093863
C11	H26	1.091103
C11	H27	1.089202
C12	H31	1.092301
C12	H30	1.090855
C12	H29	1.090825
C13	H33	1.077817
C14	C17	1.392068
C14	C16	1.389385
C15	H34	1.078570
C16	C18	1.388968
C16	H35	1.081069
C17	C19	1.380946
C17	H36	1.081974
C18	C20	1.381633
C18	H37	1.081055
C19	C20	1.387546
C19	H38	1.081069

Total SCF energy

	Value	Units
Total Energy	-1319.30212529	Eh
Nuclear Repulsion	1727.36190910	Eh
Electronic Energy	-3046.66403438	Eh
One Electron Energy	-5234.78147663	Eh
Two Electron Energy	2188.11744225	Eh
Potential Energy	-2634.25631305	Eh
Kinetic Energy	1314.95418776	Eh
Virial Ratio	2.00330653
Dispersion correction	-0.020301769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.29856	-39.16829	1.13026
y	-7.57325	6.82826	-0.74499
z	5.32695	-4.84489	0.48205
μ [Debye]			3.65248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30212529	Eh
Final Single Point Energy	-1319.32242706
Nuclear Repulsion	1727.3619091	Eh
Dispersion correction	-0.020301769	Eh

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