propiconazole_RS_CONF92_gas

Title:	propiconazole_RS_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206997
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_CONF92_gas
Cl	1.731412	2.386025	0.931949
Cl	5.666963	-0.906819	-0.492073
O	-0.955168	-1.088224	-0.117412
O	-0.621680	0.615783	1.284834
N	-2.162033	1.266424	-1.056918
N	-2.757341	2.199232	-0.308361
N	-4.289553	0.949702	-1.368483
C	-0.271189	0.124026	0.037570
C	-1.430895	-1.532337	1.153452
C	-0.815030	-0.508491	2.109082
C	-2.948437	-1.557168	1.181968
C	-0.737919	1.092301	-1.056807
C	1.237045	-0.107101	-0.079835
C	-3.574405	-2.508405	0.170396
C	2.184800	0.843605	0.298982
C	1.712658	-1.304273	-0.606209
C	-5.091728	-2.399798	0.140153
C	3.545329	0.602309	0.174617
C	3.064385	-1.567259	-0.741476
C	-3.091819	0.525717	-1.677934
C	3.976308	-0.605785	-0.343249
C	-4.028770	1.974640	-0.526543
H	-1.036218	-2.537554	1.338770
H	-1.476619	-0.227841	2.928343
H	0.133497	-0.863841	2.530720
H	-3.329592	-0.541891	1.034582
H	-3.259291	-1.854817	2.189577
H	-0.430634	0.697959	-2.026774
H	-0.271975	2.066913	-0.927250
H	-3.276570	-3.535066	0.407506
H	-3.179256	-2.301903	-0.826447
H	1.002198	-2.057296	-0.915912
H	-5.526147	-2.594719	1.122262
H	-5.400163	-1.401844	-0.173157
H	-5.526727	-3.114638	-0.558374
H	4.258318	1.354185	0.481175
H	3.402211	-2.508946	-1.149996
H	-2.849854	-0.292062	-2.338131
H	-4.799147	2.574824	-0.068960

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	1.727793
Cl2	C21	1.723683
O3	C9	1.427812
O3	C8	1.400499
O4	C10	1.407395
O4	C8	1.385762
N5	C12	1.434719
N5	C20	1.341197
N5	N6	1.335987
N6	C22	1.309418
N7	C22	1.351802
N7	C20	1.307704
C8	C12	1.533967
C8	C13	1.530351
C9	C10	1.529960
C9	C11	1.518013
C9	H23	1.095707
C10	H25	1.097158
C10	H24	1.089795
C11	C14	1.523143
C11	H27	1.095674
C11	H26	1.094436
C12	H28	1.091222
C12	H29	1.088006
C13	C15	1.394842
C13	C16	1.391581
C14	C17	1.521506
C14	H30	1.094970
C14	H31	1.092008
C15	C18	1.387346
C16	C19	1.383700
C16	H32	1.080608
C17	H33	1.091445
C17	H34	1.090508
C17	H35	1.090028
C18	C21	1.383264
C18	H36	1.080578
C19	C21	1.383698
C19	H37	1.080643
C20	H38	1.078503
C22	H39	1.078464

Total SCF energy

	Value	Units
Total Energy	-1817.01862896	Eh
Nuclear Repulsion	2178.07822057	Eh
Electronic Energy	-3995.09684953	Eh
One Electron Energy	-6821.43345063	Eh
Two Electron Energy	2826.33660110	Eh
Potential Energy	-3628.93938359	Eh
Kinetic Energy	1811.92075462	Eh
Virial Ratio	2.00281352
Dispersion correction	-0.023223127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.65572	40.26309	0.60737
y	-18.28981	17.16333	-1.12647
z	2.19875	-2.04805	0.15070
μ [Debye]			3.27542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01862896	Eh
Final Single Point Energy	-1817.04185209
Nuclear Repulsion	2178.07822057	Eh
Dispersion correction	-0.023223127	Eh

Report data

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