triticonazole_Z_CONF2_water

Title:	triticonazole_Z_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466048
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_Z_CONF2_water
Cl	-5.991746	0.046870	0.197893
O	2.596636	0.120842	-1.651577
N	2.285810	-1.718153	0.478691
N	2.372224	-2.552428	-0.562072
N	0.803307	-3.308078	0.743673
C	3.047358	1.995337	-0.069722
C	2.392693	0.611242	-0.350839
C	2.315750	2.434361	1.203418
C	0.937124	0.834099	0.028045
C	0.870493	1.945594	1.038247
C	3.006189	-0.461392	0.568760
C	2.710276	2.951325	-1.217020
C	4.558828	1.949899	0.107029
C	-0.049162	0.119896	-0.526031
C	-1.491563	0.162106	-0.293560
C	1.314932	-2.192738	1.242253
C	-2.141386	0.994771	0.624276
C	-2.286345	-0.709148	-1.048631
C	1.475725	-3.502569	-0.379290
C	-3.518091	0.961652	0.775058
C	-3.661904	-0.755042	-0.908757
C	-4.271077	0.088117	0.006969
H	2.373326	3.513709	1.347459
H	2.775467	1.977190	2.082770
H	0.224271	2.746960	0.670733
H	0.442717	1.616504	1.987984
H	2.969739	-0.173022	1.616889
H	4.046401	-0.656685	0.308557
H	3.043306	3.957917	-0.960974
H	3.215852	2.671860	-2.142752
H	1.639565	3.008220	-1.426023
H	4.948424	2.961108	0.236298
H	4.862640	1.378373	0.985207
H	5.054448	1.520548	-0.766055
H	2.052779	0.624548	-2.269288
H	0.234056	-0.613477	-1.276986
H	1.022080	-1.711557	2.161982
H	-1.588212	1.683804	1.243158
H	-1.814002	-1.370392	-1.764770
H	1.346020	-4.316782	-1.073573
H	-3.995918	1.616559	1.491054
H	-4.247257	-1.440275	-1.506837
H	3.033786	-2.400728	-1.318369

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.731720
O2	C7	1.404993
O2	H35	0.964918
N3	C11	1.451381
N3	N4	1.336664
N3	C16	1.323201
N4	C19	1.319048
N4	H43	1.016200
N5	C19	1.323261
N5	C16	1.324510
C6	C13	1.522448
C6	C12	1.530957
C6	C8	1.532605
C6	C7	1.556705
C7	C11	1.540319
C7	C9	1.520493
C8	H24	1.092522
C8	H23	1.090438
C8	C10	1.534582
C9	C14	1.337851
C9	C10	1.503452
C10	H26	1.092379
C10	H25	1.093095
C11	H28	1.089902
C11	H27	1.087686
C12	H29	1.090732
C12	H31	1.092402
C12	H30	1.091186
C13	H34	1.091905
C13	H32	1.091347
C13	H33	1.090936
C14	C15	1.461624
C14	H36	1.087190
C15	C17	1.399294
C15	C18	1.400319
C16	H37	1.078517
C17	C20	1.385333
C17	H38	1.078788
C18	C21	1.383414
C18	H39	1.083147
C19	H40	1.077866
C20	C22	1.385645
C20	H41	1.081606
C21	C22	1.385844
C21	H42	1.081611

Solvation input


CPCM Dielectric	-0.11952741Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1360.06652350	Eh
Nuclear Repulsion	1973.84866786	Eh
Electronic Energy	-3333.91519135	Eh
One Electron Energy	-5756.17502479	Eh
Two Electron Energy	2422.25983344	Eh
Potential Energy	-2715.34776658	Eh
Kinetic Energy	1355.28124308	Eh
Virial Ratio	2.00353084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.78927	-32.10337	5.68589
y	15.27065	-17.26170	-1.99105
z	-0.58353	0.33720	-0.24634
μ [Debye]			15.32566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.0665235	Eh
Dispersion correction	-0.02456845	Eh
Final Single Point Energy	-1360.09109195	Eh
CPCM Dielectric	-0.11952741	Eh
Nuclear Repulsion	1973.84866786	Eh

Report data

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