triadimenol_RR_CONF10_gas

Title:	triadimenol_RR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465995
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF10_gas
Cl	-5.466038	0.601874	0.307118
O	2.733052	-0.033446	-1.651021
O	0.059161	-0.730400	-1.121828
N	1.057847	0.800904	0.307933
N	0.780735	1.102411	1.584273
N	1.035668	2.910219	0.403092
C	3.484676	-1.411801	0.252599
C	2.368309	-1.051545	-0.752304
C	1.033506	-0.610321	-0.148310
C	4.703248	-1.856963	-0.566209
C	3.890872	-0.239880	1.146857
C	3.032200	-2.592056	1.115986
C	1.203378	1.882133	-0.424192
C	-1.236855	-0.439062	-0.748395
C	0.776758	2.391981	1.636688
C	-1.866383	-1.098062	0.296356
C	-1.909951	0.527894	-1.476942
C	-3.173042	-0.773995	0.621674
C	-3.220542	0.846167	-1.157815
C	-3.845426	0.201140	-0.101329
H	2.117638	-1.977297	-1.290894
H	0.808954	-1.169487	0.762866
H	4.454858	-2.657491	-1.267375
H	5.157769	-1.035558	-1.123116
H	5.479071	-2.244246	0.094123
H	4.785369	-0.500339	1.713701
H	3.126971	0.011368	1.883940
H	4.132443	0.653203	0.568025
H	2.707077	-3.441190	0.511083
H	2.221749	-2.334982	1.800673
H	3.857588	-2.939610	1.737104
H	3.344769	-0.380725	-2.305030
H	1.414321	1.925108	-1.478730
H	0.591377	2.980684	2.519707
H	-1.365834	-1.881468	0.851534
H	-1.425613	1.006141	-2.319042
H	-3.671520	-1.290141	1.430109
H	-3.754846	1.588802	-1.733775
H	1.085473	3.887360	0.150615

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.718662
O2	C8	1.406149
O2	H32	0.960483
O3	C9	1.382572
O3	C14	1.379851
N4	N5	1.340426
N4	C9	1.483343
N4	C13	1.313865
N5	C15	1.290641
N6	H39	1.010460
N6	C15	1.362851
N6	C13	1.330220
C7	C8	1.544633
C7	C12	1.530743
C7	C10	1.534123
C7	C11	1.529082
C8	H21	1.099969
C8	C9	1.530094
C9	H22	1.092397
C10	H25	1.089921
C10	H23	1.092784
C10	H24	1.091531
C11	H28	1.091330
C11	H27	1.090854
C11	H26	1.090539
C12	H31	1.089884
C12	H30	1.091657
C12	H29	1.092081
C13	H33	1.076287
C14	C17	1.385223
C14	C16	1.386395
C15	H34	1.077339
C16	H35	1.082819
C16	C18	1.384994
C17	C19	1.385925
C17	H36	1.082791
C18	H37	1.080951
C18	C20	1.387704
C19	H38	1.081072
C19	C20	1.386615

Total SCF energy

	Value	Units
Total Energy	-1319.67835701	Eh
Nuclear Repulsion	1766.37982086	Eh
Electronic Energy	-3086.05817786	Eh
One Electron Energy	-5293.09498345	Eh
Two Electron Energy	2207.03680559	Eh
Potential Energy	-2634.99826257	Eh
Kinetic Energy	1315.31990557	Eh
Virial Ratio	2.00331361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.88146	-38.09862	2.78284
y	-10.87351	13.26724	2.39374
z	2.04739	-1.91452	0.13286
μ [Debye]			9.33634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67835701	Eh
Dispersion correction	-0.0213502	Eh
Final Single Point Energy	-1319.69970721	Eh
Nuclear Repulsion	1766.37982086	Eh

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