triadimenol_RR_CONF18_gas

Title:	triadimenol_RR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465969
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_CONF18_gas
Cl	5.353341	-1.062842	0.508852
O	-2.745273	0.569734	-1.671493
O	0.015547	0.724799	-1.112799
N	-1.205401	-0.701051	0.261232
N	-1.869725	-1.571393	-0.508489
N	-0.981568	-2.696838	1.131706
C	-3.261479	1.824578	0.386808
C	-2.208382	1.406888	-0.661237
C	-0.954624	0.702687	-0.129104
C	-2.621778	2.787278	1.391926
C	-4.371487	2.572617	-0.361986
C	-3.883693	0.640994	1.128512
C	-0.655229	-1.422732	1.234007
C	1.274664	0.313061	-0.716510
C	-1.735901	-2.763945	0.049072
C	2.036797	1.099469	0.133862
C	1.763688	-0.890164	-1.196997
C	3.297595	0.671066	0.514939
C	3.028102	-1.316122	-0.821275
C	3.788436	-0.537266	0.038816
H	-1.816107	2.329896	-1.107143
H	-0.622944	1.176521	0.799787
H	-3.385527	3.206161	2.046602
H	-1.893616	2.302968	2.045985
H	-2.127689	3.627909	0.900062
H	-5.093325	2.977623	0.346841
H	-4.929014	1.923376	-1.037914
H	-3.981390	3.417270	-0.934852
H	-4.319764	-0.092458	0.448946
H	-4.695027	0.994665	1.765019
H	-3.181287	0.132366	1.791423
H	-3.069316	1.088408	-2.412374
H	-0.027074	-0.989981	1.997788
H	-2.196865	-3.654938	-0.348805
H	1.673336	2.060667	0.477056
H	1.176381	-1.482254	-1.887429
H	3.904127	1.282948	1.167834
H	3.422125	-2.248587	-1.200591
H	-2.411492	-1.196138	-1.293003

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	1.716418
O2	C8	1.417637
O2	H32	0.960693
O3	C14	1.382732
O3	C9	1.381802
N4	C9	1.478422
N4	C13	1.330340
N4	N5	1.338392
N5	H39	1.024593
N5	C15	1.323240
N6	C15	1.321218
N6	C13	1.319208
C7	C8	1.543333
C7	C10	1.531754
C7	C11	1.533745
C7	C12	1.529100
C8	H21	1.097568
C8	C9	1.533289
C9	H22	1.094243
C10	H25	1.092115
C10	H23	1.089668
C10	H24	1.092048
C11	H28	1.092607
C11	H26	1.089732
C11	H27	1.090518
C12	H31	1.091571
C12	H30	1.090178
C12	H29	1.090834
C13	H33	1.079451
C14	C16	1.386512
C14	C17	1.384833
C15	H34	1.079195
C16	C18	1.385049
C16	H35	1.083415
C17	C19	1.386128
C17	H36	1.082680
C18	H37	1.080996
C18	C20	1.388411
C19	H38	1.081030
C19	C20	1.387257

Total SCF energy

	Value	Units
Total Energy	-1319.66996401	Eh
Nuclear Repulsion	1768.99502697	Eh
Electronic Energy	-3088.66499099	Eh
One Electron Energy	-5297.18945655	Eh
Two Electron Energy	2208.52446557	Eh
Potential Energy	-2634.98023066	Eh
Kinetic Energy	1315.31026665	Eh
Virial Ratio	2.00331458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-38.82280	35.72703	-3.09576
y	17.70416	-17.64080	0.06337
z	2.54880	-2.94388	-0.39507
μ [Debye]			7.93426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.66996401	Eh
Dispersion correction	-0.02193071	Eh
Final Single Point Energy	-1319.69189472	Eh
Nuclear Repulsion	1768.99502697	Eh

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