triticonazole_E_CONF36_water

Title:	triticonazole_E_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432683
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF36_water
O	1.104764	0.577507	-1.336995
N	1.067961	-2.234241	-0.814515
N	0.601083	-2.799237	0.300354
N	-0.750994	-3.253179	-1.432793
C	3.356119	0.813760	-0.324078
C	1.991973	0.044025	-0.392290
C	3.979617	0.268590	0.969394
C	1.553159	0.114109	1.055679
C	2.795239	-0.065414	1.894488
C	2.248809	-1.407947	-0.827443
C	3.081905	2.312675	-0.173537
C	4.247215	0.605684	-1.541380
C	0.386666	0.450165	1.616509
C	0.251008	-2.506441	-1.832774
C	-0.486703	-3.393161	-0.120015
H	4.660144	0.994429	1.415993
H	4.574600	-0.623338	0.762831
H	2.761008	0.570736	2.779464
H	2.861872	-1.094457	2.257801
H	2.997444	-1.884687	-0.197607
H	2.629034	-1.421342	-1.848108
H	2.429429	2.543079	0.671346
H	4.021487	2.841973	-0.008462
H	2.633296	2.740721	-1.072238
H	5.139967	1.228813	-1.458370
H	4.591340	-0.424097	-1.645508
H	3.739722	0.889344	-2.465800
H	0.781052	1.428766	-1.022396
H	0.429798	-2.158629	-2.837684
H	-1.112497	-3.962855	0.548866
C	-0.956967	0.709422	1.084769
C	-3.578972	1.269485	0.287799
C	-1.523810	0.082452	-0.026531
C	-1.761134	1.607785	1.796322
C	-3.056817	1.899405	1.406360
C	-2.820930	0.357741	-0.428388
H	-0.961663	-0.638805	-0.593874
H	-1.363004	2.095005	2.678016
H	-3.650244	2.603204	1.973760
H	-3.235205	-0.147000	-1.290510
Cl	-5.202666	1.611424	-0.209494
H	0.434729	0.593448	2.693793

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	1.401503
O1	H28	0.963537
N2	C14	1.333550
N2	N3	1.334215
N2	C10	1.441295
N3	C15	1.308715
N4	C14	1.312102
N4	C15	1.346414
C5	C11	1.531209
C5	C12	1.522883
C5	C6	1.567813
C5	C7	1.535913
C6	C10	1.537383
C6	C8	1.514623
C7	H17	1.091883
C7	C9	1.539516
C7	H16	1.090601
C8	C9	1.509501
C8	C13	1.337225
C9	H18	1.090432
C9	H19	1.093328
C10	H21	1.089269
C10	H20	1.088315
C11	H23	1.090972
C11	H22	1.092080
C11	H24	1.091850
C12	H25	1.091873
C12	H27	1.092046
C12	H26	1.090740
C13	H42	1.087833
C13	C31	1.468098
C14	H29	1.078324
C15	H30	1.078690
C31	C34	1.400017
C31	C33	1.396206
C32	C36	1.385218
C32	C35	1.385866
C32	Cl41	1.732225
C33	C36	1.385566
C33	H37	1.076150
C34	H38	1.083178
C34	C35	1.384163
C35	H39	1.081403
C36	H40	1.081500

Solvation input


CPCM Dielectric	-0.03027095Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.61026424	Eh
Nuclear Repulsion	1989.48981158	Eh
Electronic Energy	-3349.10007582	Eh
One Electron Energy	-5810.35694910	Eh
Two Electron Energy	2461.25687327	Eh
Potential Energy	-2714.60299859	Eh
Kinetic Energy	1354.99273435	Eh
Virial Ratio	2.00340779
Dispersion correction	-0.025031986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.39037	-36.53854	2.85183
y	3.89440	-2.65406	1.24034
z	1.58317	-1.17942	0.40374
μ [Debye]			7.97102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61026424	Eh
Final Single Point Energy	-1359.63529623
CPCM Dielectric	-0.03027095	Eh
Nuclear Repulsion	1989.48981158	Eh
Dispersion correction	-0.025031986	Eh

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