triticonazole_Z_CONF5_gas

Title:	triticonazole_Z_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205592
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_CONF5_gas
Cl	5.990204	0.264500	-0.171082
O	-2.649819	0.255165	1.638954
N	-2.223630	-1.856481	-0.348659
N	-2.236431	-2.437551	0.855914
N	-0.849779	-3.533320	-0.513850
C	-3.110530	1.863258	-0.102244
C	-2.422952	0.528311	0.292171
C	-2.391211	2.222336	-1.407783
C	-0.967589	0.778387	-0.088344
C	-0.930738	1.799535	-1.194862
C	-2.959368	-0.637191	-0.576716
C	-2.801275	2.919212	0.964080
C	-4.621340	1.762872	-0.270415
C	0.044529	0.169072	0.532506
C	1.485165	0.246742	0.302803
C	-1.380695	-2.516947	-1.148337
C	2.112120	1.040982	-0.662379
C	2.310125	-0.543053	1.110851
C	-1.398811	-3.439212	0.709220
C	3.488605	1.049719	-0.807689
C	3.685652	-0.548051	0.975951
C	4.272992	0.255146	0.012076
H	-2.487049	3.282639	-1.645841
H	-2.830014	1.682057	-2.251689
H	-0.321803	2.656549	-0.894169
H	-0.479987	1.412365	-2.113193
H	-2.887501	-0.410153	-1.639934
H	-4.008585	-0.825224	-0.344116
H	-1.733589	3.009422	1.169868
H	-3.158428	3.894475	0.627537
H	-3.294083	2.689708	1.907191
H	-4.915161	1.125266	-1.106475
H	-5.093088	1.378183	0.635111
H	-5.044808	2.749608	-0.464760
H	-2.546007	-0.693151	1.804859
H	-0.220219	-0.493767	1.350902
H	-1.190225	-2.229737	-2.170743
H	1.535168	1.668599	-1.322556
H	1.858934	-1.175428	1.865441
H	-1.185396	-4.125455	1.513573
H	3.950194	1.673933	-1.560351
H	4.296609	-1.171245	1.614045

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	1.726978
O2	C7	1.392804
O2	H35	0.968300
N3	C11	1.442217
N3	N4	1.337461
N3	C16	1.336503
N4	C19	1.313945
N5	C19	1.343947
N5	C16	1.310519
C6	C7	1.552550
C6	C8	1.533228
C6	C12	1.532229
C6	C13	1.523452
C7	C11	1.549549
C7	C9	1.524930
C8	C10	1.535278
C8	H24	1.093904
C8	H23	1.090917
C9	C10	1.506149
C9	C14	1.334579
C10	H26	1.093805
C10	H25	1.093477
C11	H28	1.091016
C11	H27	1.089561
C12	H30	1.091768
C12	H29	1.091073
C12	H31	1.088573
C13	H32	1.091727
C13	H34	1.091212
C13	H33	1.091105
C14	C15	1.460900
C14	H36	1.085919
C15	C18	1.399027
C15	C17	1.398380
C16	H37	1.078927
C17	C20	1.384161
C17	H38	1.078244
C18	C21	1.382135
C18	H39	1.082995
C19	H40	1.078638
C20	C22	1.385144
C20	H41	1.081299
C21	C22	1.385333
C21	H42	1.081112

Total SCF energy

	Value	Units
Total Energy	-1359.60118190	Eh
Nuclear Repulsion	1948.04125288	Eh
Electronic Energy	-3307.64243477	Eh
One Electron Energy	-5726.77956478	Eh
Two Electron Energy	2419.13713001	Eh
Potential Energy	-2714.59187467	Eh
Kinetic Energy	1354.99069277	Eh
Virial Ratio	2.00340260
Dispersion correction	-0.023489725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.94289	34.83131	-1.11158
y	14.51467	-13.90658	0.60809
z	-2.62233	1.76762	-0.85471
μ [Debye]			3.88481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.6011819	Eh
Final Single Point Energy	-1359.62467162
Nuclear Repulsion	1948.04125288	Eh
Dispersion correction	-0.023489725	Eh

Report data

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