triticonazole_E_CONF1_water

Title:	triticonazole_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466027
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_E_CONF1_water
O	1.313457	-0.581284	1.446801
N	0.515128	1.813746	0.185600
N	-0.493724	1.523071	1.013478
N	-1.271899	2.872347	-0.506844
C	3.617666	-0.438680	0.540677
C	2.099777	-0.105429	0.383216
C	4.152364	-0.184288	-0.870759
C	1.773331	-0.643348	-1.005035
C	3.058783	-0.705970	-1.804015
C	1.896520	1.413679	0.412831
C	3.765245	-1.923674	0.887165
C	4.335579	0.383952	1.601508
C	0.602365	-0.991934	-1.539890
C	0.011729	2.631911	-0.723879
C	-1.561308	2.156890	0.569007
C	-0.762350	-0.981553	-0.977548
C	-3.390476	-0.907971	-0.049527
C	-1.729834	-0.202643	-1.613854
C	-1.162599	-1.766787	0.102830
C	-2.465338	-1.727801	0.576020
C	-3.036294	-0.151045	-1.154292
Cl	-5.017595	-0.844795	0.543580
H	5.112203	-0.676245	-1.032640
H	4.318068	0.884401	-1.028163
H	3.258215	-1.737826	-2.100541
H	2.987903	-0.126901	-2.725546
H	2.474005	1.915947	-0.359077
H	2.193426	1.824737	1.377895
H	3.236750	-2.581868	0.193662
H	4.819731	-2.200545	0.853936
H	3.410162	-2.145885	1.895040
H	4.396454	1.442446	1.344579
H	3.852479	0.297065	2.576835
H	5.360241	0.026382	1.715175
H	1.295440	-1.544324	1.431295
H	0.614600	3.043754	-1.517625
H	-2.519729	2.083636	1.056611
H	-1.455546	0.389694	-2.478107
H	-0.466747	-2.449158	0.570692
H	-2.752398	-2.342601	1.418234
H	-3.762597	0.477080	-1.652086
H	0.637207	-1.286181	-2.587092
H	-0.384698	0.841722	1.760100

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H35	0.963333
O1	C6	1.405685
N2	N3	1.337033
N2	C14	1.322859
N2	C10	1.455998
N3	H43	1.016645
N3	C15	1.318718
N4	C14	1.323863
N4	C15	1.324044
C5	C7	1.530611
C5	C11	1.532005
C5	C6	1.561998
C5	C12	1.522329
C6	C10	1.532932
C6	C8	1.524193
C7	H24	1.092854
C7	H23	1.090650
C7	C9	1.529391
C8	C9	1.514819
C8	C13	1.333695
C9	H25	1.091983
C9	H26	1.090671
C10	H27	1.087016
C10	H28	1.090170
C11	H30	1.090735
C11	H31	1.091455
C11	H29	1.092462
C12	H32	1.090930
C12	H34	1.091196
C12	H33	1.091878
C13	C16	1.476070
C13	H42	1.088314
C14	H36	1.078472
C15	H37	1.077819
C16	C19	1.394277
C16	C18	1.395568
C17	C21	1.385239
C17	C20	1.385392
C17	Cl22	1.732998
C18	C21	1.385892
C18	H38	1.083065
C19	C20	1.386563
C19	H39	1.081080
C20	H40	1.081530
C21	H41	1.081599

Solvation input


CPCM Dielectric	-0.11038609Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
Cl	2.3800
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1360.05708505	Eh
Nuclear Repulsion	2062.36936610	Eh
Electronic Energy	-3422.42645114	Eh
One Electron Energy	-5931.88144576	Eh
Two Electron Energy	2509.45499462	Eh
Potential Energy	-2715.35140787	Eh
Kinetic Energy	1355.29432283	Eh
Virial Ratio	2.00351419

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.27460	-38.56710	2.70750
y	-2.12269	3.92108	1.79839
z	0.14951	0.57873	0.72824
μ [Debye]			8.46656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.05708505	Eh
Dispersion correction	-0.02831491	Eh
Final Single Point Energy	-1360.08539995	Eh
CPCM Dielectric	-0.11038609	Eh
Nuclear Repulsion	2062.3693661	Eh

Report data

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