triticonazole_E_CONF31_gas

Title:	triticonazole_E_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205659
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF31_gas
O	0.872463	0.391973	-1.306756
N	1.036851	-2.364951	-0.449625
N	0.961521	-3.007867	0.718541
N	-0.810235	-3.503250	-0.563406
C	3.179127	0.807210	-0.479283
C	1.848382	-0.013700	-0.395794
C	3.917268	0.374559	0.803374
C	1.523682	0.140596	1.074803
C	2.821617	-0.017615	1.818811
C	2.133661	-1.484836	-0.745503
C	2.854923	2.301803	-0.418945
C	3.986214	0.541845	-1.744676
C	0.393648	0.538579	1.653284
C	-0.028994	-2.666792	-1.201847
C	-0.159979	-3.678784	0.606333
H	4.555283	1.176032	1.178148
H	4.580609	-0.469432	0.602207
H	2.841178	0.596751	2.719139
H	2.936531	-1.053992	2.146709
H	3.002563	-1.867199	-0.213540
H	2.343630	-1.556169	-1.813243
H	2.307468	2.629873	-1.303600
H	2.269157	2.569498	0.462410
H	3.779770	2.879446	-0.380647
H	4.862262	1.191901	-1.777606
H	4.354147	-0.483213	-1.806131
H	3.395739	0.745020	-2.639813
H	0.349577	1.110306	-0.939426
H	-0.191875	-2.253454	-2.184526
H	-0.518075	-4.323728	1.393387
C	-0.916057	0.813742	1.022539
C	-3.395597	1.385942	-0.113438
C	-1.385090	2.125718	0.948251
C	-1.731094	-0.205078	0.537623
C	-2.962707	0.072304	-0.032473
C	-2.614084	2.419250	0.378964
H	-0.776394	2.933904	1.335639
H	-1.409883	-1.232675	0.617786
H	-3.579177	-0.732511	-0.408289
H	-2.961287	3.441533	0.319989
Cl	-4.927844	1.741485	-0.827848
H	0.433813	0.727214	2.723796

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.395292
O1	H28	0.961428
N2	C10	1.437059
N2	C14	1.339019
N2	N3	1.335525
N3	C15	1.311672
N4	C15	1.349790
N4	C14	1.310575
C5	C6	1.565805
C5	C7	1.541833
C5	C11	1.530541
C5	C12	1.524148
C6	C10	1.538805
C6	C8	1.513900
C7	C9	1.544462
C7	H17	1.092159
C7	H16	1.090815
C8	C9	1.504398
C8	C13	1.330416
C9	H19	1.093069
C9	H18	1.090146
C10	H21	1.090525
C10	H20	1.088199
C11	H23	1.091590
C11	H24	1.091091
C11	H22	1.090849
C12	H27	1.091426
C12	H25	1.091383
C12	H26	1.090823
C13	C31	1.479487
C13	H42	1.087746
C14	H29	1.078442
C15	H30	1.078721
C31	C33	1.395275
C31	C34	1.391913
C32	Cl41	1.727592
C32	C36	1.385983
C32	C35	1.385494
C33	C36	1.385884
C33	H37	1.083395
C34	C35	1.385215
C34	H38	1.079610
C35	H39	1.081203
C36	H40	1.081245

Total SCF energy

	Value	Units
Total Energy	-1359.59295784	Eh
Nuclear Repulsion	2003.94435400	Eh
Electronic Energy	-3363.53731184	Eh
One Electron Energy	-5838.72545467	Eh
Two Electron Energy	2475.18814283	Eh
Potential Energy	-2714.58408057	Eh
Kinetic Energy	1354.99112274	Eh
Virial Ratio	2.00339621
Dispersion correction	-0.025927868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.06228	-35.49644	1.56583
y	3.75595	-2.81537	0.94058
z	1.65674	-1.46276	0.19398
μ [Debye]			4.66899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59295784	Eh
Final Single Point Energy	-1359.6188857
Nuclear Repulsion	2003.944354	Eh
Dispersion correction	-0.025927868	Eh

Report data

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