triticonazole_E_CONF20_water

Title:	triticonazole_E_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432689
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_CONF20_water
O	1.081847	0.757425	-1.267912
N	0.776299	-1.998044	-0.561966
N	0.568172	-2.799274	0.486337
N	-1.230100	-2.783089	-0.854505
C	3.416829	0.791426	-0.420842
C	1.983570	0.175584	-0.364780
C	4.062776	0.222289	0.848852
C	1.645246	0.303147	1.107611
C	2.931100	0.140296	1.886411
C	2.028838	-1.308522	-0.759147
C	3.314083	2.314956	-0.304129
C	4.194328	0.448746	-1.683792
C	0.474586	0.533887	1.697295
C	-0.305330	-1.991431	-1.341598
C	-0.643891	-3.240102	0.267088
H	4.893309	0.842729	1.187777
H	4.479466	-0.767908	0.651682
H	3.017155	0.919633	2.644618
H	2.947146	-0.812384	2.419857
H	2.781798	-1.850917	-0.192433
H	2.292173	-1.394620	-1.813561
H	4.312131	2.745088	-0.207967
H	2.862769	2.768208	-1.189365
H	2.741277	2.639094	0.568305
H	5.159127	0.959280	-1.679655
H	4.402628	-0.617837	-1.776120
H	3.662802	0.768642	-2.582358
H	0.931528	1.675787	-1.024234
H	-0.369259	-1.424140	-2.255492
H	-1.122142	-3.932044	0.942752
C	-0.864183	0.718149	1.099551
C	-3.443862	1.047624	0.102544
C	-1.849628	-0.239802	1.328521
C	-1.217750	1.866091	0.393252
C	-2.496893	2.035556	-0.113814
C	-3.133179	-0.089549	0.829137
H	-1.612135	-1.125402	1.903334
H	-0.497450	2.663086	0.253685
H	-2.749304	2.932031	-0.663491
H	-3.877961	-0.853209	1.006908
Cl	-5.045777	1.245961	-0.532224
H	0.481217	0.560072	2.785513

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	1.402601
O1	H28	0.961958
N2	N3	1.335749
N2	C14	1.333338
N2	C10	1.443321
N3	C15	1.308242
N4	C15	1.345538
N4	C14	1.311176
C5	C12	1.522162
C5	C11	1.531445
C5	C6	1.560973
C5	C7	1.534043
C6	C10	1.536276
C6	C8	1.516137
C7	H17	1.092244
C7	C9	1.537512
C7	H16	1.090688
C8	C9	1.512108
C8	C13	1.330944
C9	H19	1.091980
C9	H18	1.090711
C10	H21	1.090205
C10	H20	1.087339
C11	H22	1.091036
C11	H24	1.092846
C11	H23	1.092138
C12	H27	1.091913
C12	H25	1.091558
C12	H26	1.090648
C13	H42	1.088553
C13	C31	1.477685
C14	H29	1.077547
C15	H30	1.078902
C31	C34	1.393427
C31	C33	1.393269
C32	C36	1.384783
C32	Cl41	1.734474
C32	C35	1.385486
C33	C36	1.385447
C33	H37	1.082174
C34	H38	1.083288
C34	C35	1.386377
C35	H39	1.081445
C36	H40	1.081425

Solvation input


CPCM Dielectric	-0.02978835Eh
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	-1359.60874540	Eh
Nuclear Repulsion	2017.49655339	Eh
Electronic Energy	-3377.10529879	Eh
One Electron Energy	-5866.51784591	Eh
Two Electron Energy	2489.41254712	Eh
Potential Energy	-2714.61507791	Eh
Kinetic Energy	1355.00633251	Eh
Virial Ratio	2.00339660
Dispersion correction	-0.026384251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.58063	-36.76539	2.81524
y	4.48821	-3.18263	1.30558
z	1.40532	-1.11118	0.29414
μ [Debye]			7.92317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.6087454	Eh
Final Single Point Energy	-1359.63512965
CPCM Dielectric	-0.02978835	Eh
Nuclear Repulsion	2017.49655339	Eh
Dispersion correction	-0.026384251	Eh

Report data

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