triticonazole_Z_CONF9_water

Title:	triticonazole_Z_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205546
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF9_water
Cl	5.936648	0.159315	-0.184438
O	-2.631772	0.142809	1.725663
N	-2.249257	-1.815111	-0.415786
N	-1.394029	-2.093672	-1.402718
N	-1.126935	-3.537707	0.292726
C	-3.096602	1.883581	0.008542
C	-2.447284	0.521359	0.385142
C	-2.397588	2.207196	-1.318368
C	-0.998679	0.719284	-0.018382
C	-0.961925	1.671912	-1.180033
C	-3.062022	-0.622956	-0.442874
C	-2.721759	2.933772	1.057258
C	-4.612801	1.834403	-0.118803
C	0.006153	0.136577	0.641640
C	1.443302	0.192783	0.386168
C	-2.068283	-2.672527	0.587959
C	2.298969	-0.334815	1.360861
C	2.030583	0.705645	-0.775349
C	-0.751597	-3.130428	-0.933305
C	3.673337	-0.346586	1.201229
C	3.404861	0.700577	-0.951173
C	4.219192	0.175873	0.039301
H	-2.420215	3.276073	-1.533638
H	-2.908775	1.715354	-2.149010
H	-0.248772	2.478408	-0.992577
H	-0.635262	1.179958	-2.099422
H	-3.176737	-0.345505	-1.487858
H	-4.052331	-0.867359	-0.057912
H	-3.065704	3.917010	0.732628
H	-3.191874	2.735669	2.022198
H	-1.643848	3.008575	1.219921
H	-5.082234	1.512429	0.812900
H	-5.003174	2.826616	-0.352791
H	-4.948283	1.166126	-0.913215
H	-2.100492	0.719863	2.286529
H	-0.254784	-0.480842	1.496577
H	-2.648427	-2.648767	1.495602
H	1.877888	-0.751019	2.267789
H	1.425627	1.097583	-1.578029
H	0.020273	-3.620693	-1.505524
H	4.306930	-0.761776	1.973041
H	3.831440	1.097574	-1.862137

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	1.732047
O2	C7	1.405109
O2	H35	0.964272
N3	C11	1.443106
N3	N4	1.335307
N3	C16	1.332448
N4	C19	1.306878
N5	C19	1.345328
N5	C16	1.312187
C6	C7	1.555342
C6	C8	1.534287
C6	C12	1.530756
C6	C13	1.522332
C7	C11	1.540445
C7	C9	1.516728
C8	C10	1.538439
C8	H24	1.092331
C8	H23	1.090574
C9	C10	1.502759
C9	C14	1.335988
C10	H25	1.092778
C10	H26	1.092705
C11	H28	1.090248
C11	H27	1.087258
C12	H31	1.092679
C12	H30	1.091495
C12	H29	1.091073
C13	H32	1.091836
C13	H33	1.091617
C13	H34	1.090978
C14	C15	1.460761
C14	H36	1.086375
C15	C17	1.400197
C15	C18	1.398945
C16	H37	1.077473
C17	C20	1.383658
C17	H38	1.083076
C18	C21	1.385489
C18	H39	1.078834
C19	H40	1.078693
C20	C22	1.386001
C20	H41	1.081442
C21	C22	1.385456
C21	H42	1.081403

Solvation input


CPCM Dielectric	-0.03068768Eh
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	-1359.61929717	Eh
Nuclear Repulsion	1956.91448233	Eh
Electronic Energy	-3316.53377950	Eh
One Electron Energy	-5745.01636465	Eh
Two Electron Energy	2428.48258515	Eh
Potential Energy	-2714.63479099	Eh
Kinetic Energy	1355.01549381	Eh
Virial Ratio	2.00339760
Dispersion correction	-0.023923269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.03765	34.17928	-1.85836
y	15.93558	-13.83399	2.10158
z	0.12896	0.03345	0.16241
μ [Debye]			7.14265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61929717	Eh
CPCM Dielectric	-0.03068768	Eh
Nuclear Repulsion	1956.91448233	Eh
Dispersion correction	-0.023923269	Eh

Report data

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