triticonazole_Z_CONF13_gas

Title:	triticonazole_Z_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205604
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_CONF13_gas
Cl	6.178780	0.403021	-0.305892
O	-2.205521	1.101478	2.163231
N	-2.416426	-1.844000	0.063851
N	-3.463438	-2.238268	-0.668071
N	-1.593728	-3.241265	-1.387287
C	-3.040495	1.305355	-0.164110
C	-2.155229	0.549841	0.872279
C	-2.426861	0.883686	-1.505094
C	-0.771330	0.588599	0.234356
C	-0.916321	0.777467	-1.250444
C	-2.562405	-0.914872	1.156545
C	-2.840877	2.816496	0.016162
C	-4.527460	0.995083	-0.061170
C	0.334084	0.490504	0.980085
C	1.742776	0.485294	0.593915
C	-1.308644	-2.459509	-0.376702
C	2.219038	0.567678	-0.718363
C	2.694443	0.377506	1.613829
C	-2.924254	-3.070288	-1.525766
C	3.574689	0.544489	-0.995551
C	4.051468	0.351705	1.352450
C	4.488451	0.436313	0.040315
H	-2.658980	1.600007	-2.295043
H	-2.833604	-0.073572	-1.830117
H	-0.398470	1.689064	-1.564799
H	-0.471131	-0.042267	-1.819961
H	-3.596775	-0.968389	1.492146
H	-1.933767	-1.260728	1.978522
H	-1.788997	3.115848	0.004659
H	-3.329296	3.350183	-0.800131
H	-3.290660	3.182164	0.940995
H	-4.904087	1.206055	0.941840
H	-5.091735	1.619729	-0.756188
H	-4.752459	-0.042756	-0.303722
H	-1.826915	1.984673	2.133658
H	0.178210	0.388910	2.051673
H	-0.334927	-2.307086	0.063053
H	1.536482	0.644294	-1.549681
H	2.361383	0.309672	2.642397
H	-3.513757	-3.578189	-2.272716
H	3.919520	0.606742	-2.018389
H	4.763996	0.264837	2.160894

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	1.725740
O2	C7	1.404774
O2	H35	0.961379
N3	C11	1.441724
N3	C16	1.341685
N3	N4	1.336934
N4	C19	1.310960
N5	C19	1.348595
N5	C16	1.309083
C6	C7	1.558396
C6	C12	1.534892
C6	C8	1.533815
C6	C13	1.522475
C7	C11	1.546604
C7	C9	1.524344
C8	C10	1.535533
C8	H23	1.091336
C8	H24	1.089689
C9	C10	1.503770
C9	C14	1.337039
C10	H25	1.094531
C10	H26	1.092935
C11	H28	1.091077
C11	H27	1.088767
C12	H29	1.093707
C12	H31	1.091482
C12	H30	1.090738
C13	H32	1.091964
C13	H33	1.091622
C13	H34	1.089296
C14	C15	1.460674
C14	H36	1.087621
C15	C18	1.399111
C15	C17	1.398458
C16	H37	1.079232
C17	C20	1.383893
C17	H38	1.078352
C18	C21	1.382209
C18	H39	1.083274
C19	H40	1.078616
C20	C22	1.385526
C20	H41	1.081194
C21	C22	1.385572
C21	H42	1.081122

Total SCF energy

	Value	Units
Total Energy	-1359.59769242	Eh
Nuclear Repulsion	1941.93583280	Eh
Electronic Energy	-3301.53352522	Eh
One Electron Energy	-5714.33046994	Eh
Two Electron Energy	2412.79694471	Eh
Potential Energy	-2714.58364108	Eh
Kinetic Energy	1354.98594866	Eh
Virial Ratio	2.00340354
Dispersion correction	-0.024204098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.51737	34.21879	-0.29858
y	10.51857	-9.39884	1.11973
z	-0.22195	0.61144	0.38948
μ [Debye]			3.10749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59769242	Eh
Final Single Point Energy	-1359.62189652
Nuclear Repulsion	1941.9358328	Eh
Dispersion correction	-0.024204098	Eh

Report data

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