triadimenol_RR_CONF7_gas

Title:	triadimenol_RR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205775
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_CONF7_gas
Cl	-5.618332	-0.152910	0.617185
O	2.766470	-0.880848	-1.584903
O	0.054996	-0.969192	-0.591316
N	1.158668	1.063718	-0.338366
N	1.212691	2.051010	0.564170
N	1.171828	2.892053	-1.510793
C	3.537374	-0.983080	0.754408
C	2.377429	-1.119082	-0.260591
C	1.097256	-0.323315	0.075176
C	4.111343	0.434126	0.833297
C	3.061309	-1.405502	2.146716
C	4.648121	-1.945993	0.317480
C	1.125036	1.586166	-1.576355
C	-1.236350	-0.705146	-0.258955
C	1.227732	3.126125	-0.184087
C	-2.189739	-1.460368	-0.936092
C	-1.643172	0.229364	0.685407
C	-3.534289	-1.293056	-0.669120
C	-2.996459	0.392528	0.952050
C	-3.936791	-0.364708	0.280253
H	2.065069	-2.168603	-0.225907
H	0.931391	-0.302521	1.155657
H	4.983330	0.440752	1.488919
H	4.461572	0.809658	-0.132655
H	3.399193	1.155063	1.231483
H	2.584165	-2.387770	2.129655
H	2.360328	-0.696924	2.589985
H	3.910727	-1.470590	2.827628
H	5.467939	-1.923587	1.037137
H	5.060765	-1.690067	-0.657697
H	4.287827	-2.975208	0.261103
H	3.336520	-0.106735	-1.612426
H	1.046311	0.991375	-2.471648
H	1.273504	4.115339	0.243230
H	-1.867709	-2.184510	-1.672640
H	-0.942306	0.858395	1.216324
H	-4.267975	-1.885280	-1.197927
H	-3.308874	1.122733	1.685443

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	1.727994
O2	C8	1.400682
O2	H32	0.961751
O3	C9	1.395591
O3	C14	1.359323
N4	C9	1.448671
N4	C13	1.344135
N4	N5	1.338744
N5	C15	1.309957
N6	C15	1.348356
N6	C13	1.308369
C7	C8	1.547318
C7	C12	1.533580
C7	C10	1.531057
C7	C11	1.530882
C8	C9	1.544289
C8	H21	1.095567
C9	H22	1.093336
C10	H24	1.093960
C10	H23	1.090984
C10	H25	1.088788
C11	H26	1.092157
C11	H27	1.090846
C11	H28	1.090591
C12	H31	1.091913
C12	H29	1.091105
C12	H30	1.089378
C13	H33	1.077740
C14	C16	1.392058
C14	C17	1.389472
C15	H34	1.078536
C16	C18	1.380971
C16	H35	1.081937
C17	C19	1.388923
C17	H36	1.081095
C18	C20	1.387497
C18	H37	1.081046
C19	C20	1.381645
C19	H38	1.081049

Total SCF energy

	Value	Units
Total Energy	-1319.30243139	Eh
Nuclear Repulsion	1727.61303644	Eh
Electronic Energy	-3046.91546783	Eh
One Electron Energy	-5235.28400266	Eh
Two Electron Energy	2188.36853483	Eh
Potential Energy	-2634.26316011	Eh
Kinetic Energy	1314.96072871	Eh
Virial Ratio	2.00330177
Dispersion correction	-0.020344202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.31319	-39.16781	1.14538
y	-7.29651	6.62348	-0.67303
z	6.38371	-5.80260	0.58111
μ [Debye]			3.68564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30243139	Eh
Final Single Point Energy	-1319.3227756
Nuclear Repulsion	1727.61303644	Eh
Dispersion correction	-0.020344202	Eh

Report data

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