triticonazole_Z_CONF3_water

Title:	triticonazole_Z_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205557
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_Z_CONF3_water
Cl	5.957479	0.140328	-0.063609
O	-2.707631	0.046292	1.633674
N	-2.178104	-1.752600	-0.631785
N	-2.190411	-2.515165	0.468533
N	-0.636763	-3.249348	-0.967853
C	-3.135167	1.878697	0.098031
C	-2.447085	0.508890	0.332547
C	-2.362756	2.412389	-1.114811
C	-0.981436	0.811006	0.047470
C	-0.906212	1.992164	-0.881590
C	-2.945671	-0.532186	-0.697670
C	-2.887502	2.789829	1.303699
C	-4.634775	1.790737	-0.152391
C	0.005233	0.080492	0.574269
C	1.450169	0.163611	0.373536
C	-1.235987	-2.190192	-1.462358
C	2.227052	-0.883075	0.882424
C	2.119359	1.203880	-0.279088
C	-1.250747	-3.393883	0.217482
C	3.604113	-0.904822	0.752543
C	3.498288	1.199153	-0.414035
C	4.232959	0.144918	0.102631
H	-2.470250	3.492690	-1.218871
H	-2.747464	1.972989	-2.038323
H	-0.345005	2.805530	-0.414820
H	-0.386899	1.757899	-1.814152
H	-2.865466	-0.160418	-1.717304
H	-3.992596	-0.774753	-0.515467
H	-1.831465	2.863842	1.570991
H	-3.235767	3.798896	1.075482
H	-3.427619	2.452615	2.188271
H	-5.150097	1.290478	0.669942
H	-5.059046	2.792797	-0.238662
H	-4.879518	1.262679	-1.075294
H	-2.540731	-0.907460	1.674755
H	-0.276533	-0.722336	1.250053
H	-1.032681	-1.724726	-2.413590
H	1.737988	-1.706868	1.388310
H	1.580194	2.045116	-0.684958
H	-1.011318	-4.178108	0.917952
H	4.175865	-1.728865	1.155871
H	3.991770	2.018523	-0.918031

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	C22	1.732520
O2	C7	1.405280
O2	H35	0.969116
N3	C11	1.443229
N3	N4	1.338789
N3	C16	1.330009
N4	C19	1.310779
N5	C19	1.342716
N5	C16	1.313551
C6	C7	1.550750
C6	C8	1.533764
C6	C12	1.531383
C6	C13	1.522916
C7	C11	1.547183
C7	C9	1.523375
C8	C10	1.533787
C8	H24	1.092679
C8	H23	1.090612
C9	C10	1.504641
C9	C14	1.335921
C10	H25	1.092882
C10	H26	1.092812
C11	H28	1.089995
C11	H27	1.088254
C12	H29	1.091850
C12	H30	1.091599
C12	H31	1.089912
C13	H32	1.091809
C13	H33	1.091592
C13	H34	1.091098
C14	C15	1.461178
C14	H36	1.086558
C15	C17	1.399309
C15	C18	1.398532
C16	H37	1.078348
C17	C20	1.383343
C17	H38	1.083392
C18	C21	1.385525
C18	H39	1.078475
C19	H40	1.078422
C20	C22	1.385564
C20	H41	1.081028
C21	C22	1.384954
C21	H42	1.081158

Solvation input


CPCM Dielectric	-0.03216782Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1359.61992113	Eh
Nuclear Repulsion	1957.99686267	Eh
Electronic Energy	-3317.61678380	Eh
One Electron Energy	-5746.97924740	Eh
Two Electron Energy	2429.36246360	Eh
Potential Energy	-2714.63205842	Eh
Kinetic Energy	1355.01213729	Eh
Virial Ratio	2.00340055
Dispersion correction	-0.024005225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.98538	34.43278	-1.55260
y	15.27432	-14.13577	1.13854
z	-1.15101	-0.29820	-1.44921
μ [Debye]			6.12518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61992113	Eh
Final Single Point Energy	-1359.64392635
CPCM Dielectric	-0.03216782	Eh
Nuclear Repulsion	1957.99686267	Eh
Dispersion correction	-0.024005225	Eh

Report data

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