propiconazole_RS_CONF58_gas

Title:	propiconazole_RS_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207007
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_CONF58_gas
Cl	1.561973	1.726123	2.011784
Cl	4.506962	-0.568138	-1.786136
O	-1.808239	-0.703886	0.264726
O	-0.938209	0.141225	2.121543
N	-1.431112	1.880155	-1.041162
N	-0.432644	2.577531	-1.591562
N	-1.789022	1.765552	-3.181134
C	-0.921658	0.270093	0.738068
C	-1.813932	-1.792748	1.182742
C	-1.010970	-1.242449	2.376330
C	-3.251681	-2.159562	1.509419
C	-1.478175	1.649376	0.376185
C	0.469461	0.053698	0.145451
C	-3.392405	-3.416939	2.364468
C	1.615358	0.668449	0.645696
C	0.616708	-0.742761	-0.985457
C	-2.965874	-4.701054	1.663790
C	2.857362	0.477756	0.060221
C	1.843895	-0.944421	-1.591695
C	-2.227927	1.395687	-2.006050
C	2.962413	-0.331402	-1.056745
C	-0.687788	2.483483	-2.872542
H	-1.293880	-2.645645	0.732638
H	-1.507610	-1.389349	3.336409
H	-0.012563	-1.689538	2.432159
H	-3.800422	-2.299647	0.573424
H	-3.717875	-1.311464	2.020201
H	-0.896561	2.431626	0.858397
H	-2.508367	1.716827	0.728957
H	-4.438736	-3.507655	2.663817
H	-2.832883	-3.304647	3.298600
H	-0.256417	-1.213287	-1.414691
H	-1.900235	-4.716839	1.432958
H	-3.170205	-5.571565	2.286678
H	-3.506021	-4.835413	0.725334
H	3.730378	0.964843	0.470213
H	1.924774	-1.565813	-2.472057
H	-3.099359	0.792784	-1.804986
H	-0.061014	2.955430	-3.612600

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	1.728502
Cl2	C21	1.724438
O3	C9	1.424221
O3	C8	1.399540
O4	C10	1.408817
O4	C8	1.389563
N5	C12	1.436783
N5	C20	1.341876
N5	N6	1.336492
N6	C22	1.309524
N7	C22	1.350322
N7	C20	1.307769
C8	C12	1.530716
C8	C13	1.527493
C9	C10	1.540204
C9	C11	1.519340
C9	H23	1.095665
C10	H25	1.095364
C10	H24	1.090863
C11	C14	1.527059
C11	H27	1.094306
C11	H26	1.093996
C12	H29	1.091006
C12	H28	1.087529
C13	C15	1.393285
C13	C16	1.391036
C14	C17	1.523755
C14	H31	1.094658
C14	H30	1.092084
C15	C18	1.386261
C16	C19	1.383539
C16	H32	1.080733
C17	H35	1.091105
C17	H33	1.090467
C17	H34	1.089739
C18	C21	1.383252
C18	H36	1.080511
C19	C21	1.383129
C19	H37	1.080605
C20	H38	1.078570
C22	H39	1.078548

Total SCF energy

	Value	Units
Total Energy	-1817.01695398	Eh
Nuclear Repulsion	2186.78419127	Eh
Electronic Energy	-4003.80114525	Eh
One Electron Energy	-6838.86118803	Eh
Two Electron Energy	2835.06004278	Eh
Potential Energy	-3628.93592728	Eh
Kinetic Energy	1811.91897330	Eh
Virial Ratio	2.00281358
Dispersion correction	-0.022422137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.01012	33.18196	-0.82816
y	-24.91707	23.57852	-1.33855
z	10.89779	-9.73758	1.16021
μ [Debye]			4.97028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01695398	Eh
Final Single Point Energy	-1817.03937612
Nuclear Repulsion	2186.78419127	Eh
Dispersion correction	-0.022422137	Eh

Report data

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