propiconazole_RR_CONF45_gas

Title:	propiconazole_RR_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207372
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_RR_CONF45_gas
Cl	0.388288	-0.992029	2.475391
Cl	0.644705	-5.333087	-0.597051
O	-0.581344	1.146954	0.694230
O	0.076588	1.202049	-1.451230
N	1.753188	2.677051	0.327368
N	2.134082	3.432977	-0.707417
N	1.363281	4.719427	0.961375
C	0.397436	0.694156	-0.190144
C	-1.705688	1.588795	-0.049247
C	-1.046044	2.052814	-1.342262
C	-2.744381	0.489691	-0.227628
C	1.762510	1.243079	0.255840
C	0.452498	-0.829539	-0.257863
C	-4.067078	1.014598	-0.773829
C	0.451358	-1.643719	0.873112
C	0.535717	-1.460525	-1.495733
C	-5.100088	-0.088654	-0.949844
C	0.508124	-3.026350	0.775464
C	0.597040	-2.837250	-1.618537
C	1.287955	3.461746	1.311768
C	0.577634	-3.614962	-0.474084
C	1.886495	4.647091	-0.282056
H	-2.144754	2.425335	0.501805
H	-1.675872	1.919113	-2.223702
H	-0.736442	3.101738	-1.293904
H	-2.914387	0.016244	0.743333
H	-2.355658	-0.293482	-0.887071
H	2.527609	0.944771	-0.458981
H	2.032043	0.837830	1.230825
H	-3.908287	1.514218	-1.734461
H	-4.461019	1.780750	-0.098989
H	0.546307	-0.857586	-2.392144
H	-5.306591	-0.591220	-0.003937
H	-6.043626	0.305091	-1.327003
H	-4.753293	-0.846230	-1.653998
H	0.497006	-3.633314	1.669425
H	0.657036	-3.297346	-2.594570
H	0.917699	3.073968	2.247719
H	2.099418	5.514657	-0.886835

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	1.730889
Cl2	C21	1.723825
O3	C9	1.418496
O3	C8	1.394688
O4	C10	1.412791
O4	C8	1.396867
N5	C12	1.435785
N5	C20	1.342100
N5	N6	1.336894
N6	C22	1.310078
N7	C22	1.350965
N7	C20	1.307750
C8	C12	1.537415
C8	C13	1.526193
C9	C10	1.523920
C9	C11	1.522738
C9	H23	1.093726
C10	H25	1.094730
C10	H24	1.091557
C11	C14	1.524267
C11	H27	1.095140
C11	H26	1.093535
C12	H29	1.089711
C12	H28	1.088730
C13	C15	1.393555
C13	C16	1.391902
C14	C17	1.521597
C14	H30	1.094371
C14	H31	1.094343
C15	C18	1.387237
C16	C19	1.383551
C16	H32	1.080370
C17	H35	1.090881
C17	H33	1.090851
C17	H34	1.089747
C18	C21	1.382992
C18	H36	1.080599
C19	C21	1.383830
C19	H37	1.080707
C20	H38	1.078641
C22	H39	1.078779

Total SCF energy

	Value	Units
Total Energy	-1817.01847599	Eh
Nuclear Repulsion	2170.96169331	Eh
Electronic Energy	-3987.98016929	Eh
One Electron Energy	-6806.97665943	Eh
Two Electron Energy	2818.99649014	Eh
Potential Energy	-3628.93597380	Eh
Kinetic Energy	1811.91749781	Eh
Virial Ratio	2.00281524
Dispersion correction	-0.022174958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.93118	24.03854	-0.89264
y	19.86517	-20.55726	-0.69209
z	-11.12511	10.76821	-0.35690
μ [Debye]			3.01090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01847599	Eh
Final Single Point Energy	-1817.04065095
Nuclear Repulsion	2170.96169331	Eh
Dispersion correction	-0.022174958	Eh

Report data

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