triadimenol_RR_CONF7_gas

Title:	triadimenol_RR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466005
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_CONF7_gas
Cl	-5.449908	-0.545078	0.655682
O	3.565021	0.458164	-0.278237
O	0.218523	-0.413627	-0.820296
N	1.263449	1.571252	-0.264568
N	1.605958	2.421348	0.706304
N	1.436738	3.453376	-1.200930
C	2.870854	-1.817588	0.381487
C	2.566394	-0.514529	-0.390797
C	1.194149	0.109827	-0.012651
C	1.697548	-2.795339	0.276964
C	4.103757	-2.463936	-0.259223
C	3.157281	-1.541016	1.861836
C	1.164398	2.169683	-1.425743
C	-1.098208	-0.396708	-0.409259
C	1.707213	3.572585	0.127493
C	-1.582988	0.409625	0.608597
C	-1.948569	-1.246846	-1.100770
C	-2.931196	0.356150	0.937450
C	-3.290846	-1.291642	-0.774576
C	-3.781861	-0.488574	0.246810
H	2.491741	-0.764166	-1.456924
H	0.976090	0.023857	1.057097
H	1.987795	-3.755258	0.704209
H	0.811931	-2.467610	0.824078
H	1.408050	-2.977420	-0.758609
H	4.367383	-3.378681	0.272111
H	4.977048	-1.811906	-0.240174
H	3.914859	-2.734791	-1.299383
H	3.309648	-2.484131	2.386146
H	2.338367	-1.031075	2.373784
H	4.071527	-0.965137	2.031042
H	3.985868	0.400875	0.584705
H	0.908065	1.717851	-2.370029
H	1.959935	4.498382	0.617023
H	-0.951653	1.086323	1.169700
H	-1.558179	-1.877891	-1.888190
H	-3.313131	0.978754	1.734174
H	-3.954127	-1.957161	-1.309070
H	1.434539	4.191177	-1.891686

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	1.718357
O2	C8	1.398591
O2	H32	0.961802
O3	C14	1.379499
O3	C9	1.370453
N4	C9	1.484597
N4	C13	1.310060
N4	N5	1.335128
N5	C15	1.292525
N6	H39	1.010692
N6	C15	1.360910
N6	C13	1.331382
C7	C10	1.530872
C7	C12	1.532960
C7	C11	1.532425
C7	C8	1.545018
C8	H21	1.097506
C8	C9	1.554307
C9	H22	1.095126
C10	H23	1.090058
C10	H24	1.091356
C10	H25	1.090584
C11	H26	1.090217
C11	H28	1.091319
C11	H27	1.090020
C12	H30	1.092131
C12	H29	1.089763
C12	H31	1.093670
C13	H33	1.077745
C14	C16	1.386079
C14	C17	1.387096
C15	H34	1.077315
C16	H35	1.082285
C16	C18	1.388765
C17	C19	1.382070
C17	H36	1.081967
C18	H37	1.080870
C18	C20	1.383536
C19	C20	1.388972
C19	H38	1.080991

Total SCF energy

	Value	Units
Total Energy	-1319.67660401	Eh
Nuclear Repulsion	1745.88440072	Eh
Electronic Energy	-3065.56100473	Eh
One Electron Energy	-5252.16854861	Eh
Two Electron Energy	2186.60754388	Eh
Potential Energy	-2634.98541015	Eh
Kinetic Energy	1315.30880614	Eh
Virial Ratio	2.00332074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.58957	-32.01017	2.57939
y	-11.76458	15.01710	3.25252
z	1.57110	-2.80632	-1.23522
μ [Debye]			11.00863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67660401	Eh
Dispersion correction	-0.02075504	Eh
Final Single Point Energy	-1319.69735906	Eh
Nuclear Repulsion	1745.88440072	Eh

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