triadimenol_RR_CONF36_gas

Title:	triadimenol_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433050
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF36_gas
Cl	-5.354078	-0.040415	0.648677
O	3.555318	0.650093	-0.237792
O	0.327904	-0.868597	-0.507684
N	0.990347	1.361760	-0.632766
N	1.427792	1.621803	-1.871544
N	0.187823	3.325503	-1.108392
C	3.157806	-1.464063	0.772148
C	2.659104	-0.422583	-0.256498
C	1.222504	0.085417	0.002035
C	4.535791	-1.945209	0.302373
C	3.297370	-0.851036	2.168262
C	2.233813	-2.681836	0.846133
C	0.244394	2.388506	-0.198726
C	-0.991381	-0.664495	-0.219243
C	0.927860	2.809544	-2.110944
C	-1.490672	-0.922926	1.050661
C	-1.838015	-0.209098	-1.219008
C	-2.835616	-0.729314	1.320593
C	-3.185092	-0.020970	-0.955007
C	-3.676570	-0.278297	0.315060
H	2.637036	-0.910734	-1.242272
H	1.050980	0.257375	1.071481
H	4.917329	-2.712068	0.978873
H	4.481682	-2.388792	-0.694394
H	5.261964	-1.135264	0.271071
H	3.721632	-1.586089	2.854156
H	2.335547	-0.551952	2.591488
H	3.951137	0.019767	2.170110
H	2.700012	-3.452165	1.462864
H	2.046978	-3.116082	-0.136661
H	1.266585	-2.459803	1.296000
H	3.430846	1.157525	-1.046525
H	-0.229216	2.406028	0.771035
H	1.108203	3.326433	-3.040554
H	-0.836605	-1.293749	1.830325
H	-1.440345	-0.006593	-2.204959
H	-3.228133	-0.935587	2.306657
H	-3.847248	0.331907	-1.733198

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	1.726824
O2	C8	1.397921
O2	H32	0.962824
O3	C9	1.403661
O3	C14	1.365785
N4	C9	1.444272
N4	C13	1.341284
N4	N5	1.339235
N5	C15	1.310715
N6	C13	1.307156
N6	C15	1.348695
C7	C12	1.530427
C7	C10	1.533308
C7	C11	1.531148
C7	C8	1.546447
C8	C9	1.545549
C8	H21	1.100240
C9	H22	1.096679
C10	H25	1.088264
C10	H24	1.092354
C10	H23	1.091465
C11	H28	1.088904
C11	H27	1.092554
C11	H26	1.091216
C12	H31	1.089591
C12	H29	1.091378
C12	H30	1.090578
C13	H33	1.079375
C14	C17	1.386977
C14	C16	1.388789
C15	H34	1.078829
C16	H35	1.083139
C16	C18	1.385360
C17	C19	1.385534
C17	H36	1.082243
C18	H37	1.081175
C18	C20	1.386260
C19	H38	1.080997
C19	C20	1.385943

Total SCF energy

	Value	Units
Total Energy	-1319.30336964	Eh
Nuclear Repulsion	1739.84762267	Eh
Electronic Energy	-3059.15099231	Eh
One Electron Energy	-5259.87302657	Eh
Two Electron Energy	2200.72203427	Eh
Potential Energy	-2634.26577336	Eh
Kinetic Energy	1314.96240372	Eh
Virial Ratio	2.00330121
Dispersion correction	-0.020785683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.32377	-35.12983	0.19394
y	-12.75601	12.16603	-0.58998
z	6.67404	-6.30004	0.37400
μ [Debye]			1.84271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30336964	Eh
Final Single Point Energy	-1319.32415532
Nuclear Repulsion	1739.84762267	Eh
Dispersion correction	-0.020785683	Eh

Report data

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