propiconazole_RS_CONF314_gas

Title:	propiconazole_RS_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207025
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF314_gas
Cl	1.096434	-0.079603	-2.464250
Cl	5.534335	-0.783573	0.396290
O	-1.105344	-0.371487	-0.506581
O	-0.883198	0.442608	1.556569
N	-1.994192	2.267150	-0.315138
N	-2.683963	2.157748	-1.454022
N	-4.049813	2.704947	0.238091
C	-0.370275	0.519036	0.252762
C	-1.473754	-1.451617	0.330367
C	-1.613725	-0.762054	1.693305
C	-2.726951	-2.094855	-0.233665
C	-0.596546	1.945777	-0.259486
C	1.120503	0.181672	0.257195
C	-3.090541	-3.437050	0.394876
C	1.839146	-0.099614	-0.904803
C	1.823403	0.170344	1.458127
C	-3.503851	-3.384315	1.859820
C	3.193384	-0.397866	-0.866889
C	3.174569	-0.122294	1.520878
C	-2.827560	2.587097	0.687379
C	3.852244	-0.410066	0.349502
C	-3.907253	2.431009	-1.077142
H	-0.660740	-2.192729	0.361702
H	-2.655952	-0.525540	1.927025
H	-1.201322	-1.360496	2.508945
H	-2.563817	-2.245208	-1.303412
H	-3.561974	-1.392591	-0.145271
H	-0.186807	2.070476	-1.259258
H	-0.082910	2.641850	0.405485
H	-2.254315	-4.132404	0.275012
H	-3.912502	-3.862940	-0.184532
H	1.297100	0.394343	2.374944
H	-3.854703	-4.359178	2.198270
H	-2.680220	-3.102474	2.516961
H	-4.315189	-2.672413	2.020057
H	3.724906	-0.617305	-1.781783
H	3.691390	-0.126764	2.469971
H	-2.501077	2.730247	1.705144
H	-4.728503	2.440947	-1.776371

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	C15	1.727396
Cl2	C21	1.723696
O3	C9	1.415235
O3	C8	1.382013
O4	C10	1.415478
O4	C8	1.403155
N5	C12	1.435198
N5	C20	1.342352
N5	N6	1.335968
N6	C22	1.308873
N7	C22	1.351001
N7	C20	1.307536
C8	C12	1.532706
C8	C13	1.528481
C9	C10	1.533848
C9	C11	1.517363
C9	H23	1.100555
C10	H24	1.093984
C10	H25	1.092464
C11	C14	1.526024
C11	H27	1.094647
C11	H26	1.092510
C12	H29	1.091112
C12	H28	1.087649
C13	C15	1.394923
C13	C16	1.391558
C14	C17	1.523045
C14	H30	1.094147
C14	H31	1.092115
C15	C18	1.387210
C16	C19	1.383916
C16	H32	1.080613
C17	H35	1.091215
C17	H34	1.090705
C17	H33	1.089956
C18	C21	1.383421
C18	H36	1.080602
C19	C21	1.383538
C19	H37	1.080695
C20	H38	1.078392
C22	H39	1.078643

Total SCF energy

	Value	Units
Total Energy	-1817.01667070	Eh
Nuclear Repulsion	2163.90065542	Eh
Electronic Energy	-3980.91732612	Eh
One Electron Energy	-6792.96651869	Eh
Two Electron Energy	2812.04919256	Eh
Potential Energy	-3628.93920168	Eh
Kinetic Energy	1811.92253098	Eh
Virial Ratio	2.00281146
Dispersion correction	-0.021795167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.51717	34.11116	0.59399
y	-14.18322	13.27443	-0.90879
z	14.33222	-13.38616	0.94606
μ [Debye]			3.66033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0166707	Eh
Final Single Point Energy	-1817.03846587
Nuclear Repulsion	2163.90065542	Eh
Dispersion correction	-0.021795167	Eh

Report data

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