triticonazole_Z_CONF21_water

Title:	triticonazole_Z_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205560
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_CONF21_water
Cl	5.884753	0.248990	-0.287159
O	-2.581786	0.203944	1.779016
N	-2.277010	-1.823391	-0.405407
N	-1.410254	-2.075383	-1.390814
N	-1.083956	-3.492992	0.315850
C	-3.010285	1.888654	-0.005754
C	-2.447399	0.503706	0.414116
C	-2.286776	2.129244	-1.342228
C	-0.992790	0.615217	0.035827
C	-0.916129	1.430957	-1.225123
C	-3.089711	-0.631178	-0.422456
C	-2.579383	2.946227	1.011654
C	-4.527051	1.922712	-0.146643
C	-0.005067	0.105930	0.772783
C	1.426810	0.144646	0.473456
C	-2.055413	-2.660100	0.607806
C	1.936060	0.111877	-0.826646
C	2.340654	0.179235	1.531121
C	-0.724941	-3.080915	-0.913774
C	3.301086	0.144015	-1.066087
C	3.706508	0.217579	1.309454
C	4.177346	0.204419	0.005373
H	-2.188990	3.195441	-1.549802
H	-2.860070	1.706412	-2.169946
H	-0.087191	2.140324	-1.181525
H	-0.733686	0.798894	-2.096881
H	-3.215570	-0.353434	-1.466598
H	-4.080130	-0.872375	-0.032924
H	-2.868250	3.936329	0.654914
H	-3.054045	2.800355	1.982585
H	-1.499181	2.959608	1.169960
H	-4.856539	2.923995	-0.429619
H	-4.895567	1.238252	-0.911987
H	-5.029559	1.677262	0.792543
H	-3.519305	0.180517	2.003719
H	-0.259465	-0.379663	1.709262
H	-2.631964	-2.649534	1.518233
H	1.268811	0.031768	-1.672772
H	1.976829	0.184607	2.551210
H	0.062836	-3.546824	-1.484850
H	3.672822	0.111343	-2.081128
H	4.392578	0.255437	2.144486

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	1.732859
O2	C7	1.403876
O2	H35	0.964356
N3	C11	1.442964
N3	N4	1.336336
N3	C16	1.332587
N4	C19	1.307026
N5	C19	1.345613
N5	C16	1.312508
C6	C7	1.552808
C6	C8	1.538672
C6	C12	1.529463
C6	C13	1.523676
C7	C11	1.549316
C7	C9	1.507125
C8	C10	1.542722
C8	H24	1.092049
C8	H23	1.090608
C9	C10	1.503763
C9	C14	1.333444
C10	H26	1.092131
C10	H25	1.091898
C11	H28	1.091257
C11	H27	1.087757
C12	H31	1.091822
C12	H29	1.091334
C12	H30	1.090546
C13	H34	1.093083
C13	H32	1.091424
C13	H33	1.090890
C14	C15	1.463341
C14	H36	1.085132
C15	C18	1.398200
C15	C17	1.396666
C16	H37	1.077683
C17	C20	1.386240
C17	H38	1.080541
C18	C21	1.384256
C18	H39	1.083042
C19	H40	1.078792
C20	C22	1.385463
C20	H41	1.081464
C21	C22	1.386538
C21	H42	1.081390

Solvation input


CPCM Dielectric	-0.03476417Eh
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	-1359.61610366	Eh
Nuclear Repulsion	1966.21941436	Eh
Electronic Energy	-3325.83551802	Eh
One Electron Energy	-5764.03973679	Eh
Two Electron Energy	2438.20421877	Eh
Potential Energy	-2714.63223136	Eh
Kinetic Energy	1355.01612769	Eh
Virial Ratio	2.00339478
Dispersion correction	-0.024590608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.53421	33.49731	-3.03691
y	15.00296	-13.48219	1.52076
z	-0.08862	0.03658	-0.05204
μ [Debye]			8.63397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61610366	Eh
Final Single Point Energy	-1359.64069427
CPCM Dielectric	-0.03476417	Eh
Nuclear Repulsion	1966.21941436	Eh
Dispersion correction	-0.024590608	Eh

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