propiconazole_RS_CONF33_gas

Title:	propiconazole_RS_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207022
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_CONF33_gas
Cl	1.605700	2.155534	1.313526
Cl	5.728852	-0.782296	-0.335702
O	-0.894024	-1.092489	-0.579822
O	-0.727523	0.357111	1.110184
N	-2.063709	1.442404	-1.133888
N	-2.839159	0.928993	-2.093709
N	-4.085907	2.005137	-0.571473
C	-0.255579	0.078905	-0.168909
C	-1.523574	-1.718601	0.532642
C	-1.008176	-0.888505	1.708462
C	-3.034713	-1.702150	0.370095
C	-0.646083	1.219870	-1.116310
C	1.261197	-0.112949	-0.182467
C	-3.745251	-2.595198	1.379996
C	2.148401	0.758121	0.448901
C	1.810412	-1.185872	-0.878082
C	-5.257701	-2.561324	1.213424
C	3.520067	0.556080	0.407448
C	3.175255	-1.405920	-0.937866
C	-2.825335	2.076997	-0.229409
C	4.024638	-0.529682	-0.285629
C	-4.039769	1.292972	-1.718118
H	-1.170167	-2.753894	0.595195
H	-1.747726	-0.736611	2.494855
H	-0.107392	-1.324921	2.156323
H	-3.278951	-2.029101	-0.643836
H	-3.406591	-0.676726	0.459897
H	-0.335293	0.969435	-2.128949
H	-0.136889	2.138389	-0.825680
H	-3.491003	-2.290189	2.400320
H	-3.387408	-3.624460	1.276795
H	1.147620	-1.870896	-1.387266
H	-5.644536	-1.548866	1.335952
H	-5.552684	-2.905916	0.221352
H	-5.754660	-3.197555	1.945533
H	4.184479	1.242751	0.912315
H	3.571098	-2.250040	-1.484492
H	-2.421784	2.569611	0.640940
H	-4.916369	1.040629	-2.293890

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	1.730567
Cl2	C21	1.723562
O3	C9	1.423350
O3	C8	1.395932
O4	C10	1.410057
O4	C8	1.391477
N5	C12	1.435094
N5	C20	1.341963
N5	N6	1.336477
N6	C22	1.309585
N7	C22	1.350593
N7	C20	1.308134
C8	C12	1.533579
C8	C13	1.528922
C9	C10	1.528806
C9	C11	1.519945
C9	H23	1.095738
C10	H25	1.096563
C10	H24	1.090147
C11	C14	1.523909
C11	H27	1.094464
C11	H26	1.092980
C12	H29	1.089689
C12	H28	1.088460
C13	C15	1.394460
C13	C16	1.391647
C14	C17	1.521972
C14	H30	1.094867
C14	H31	1.094569
C15	C18	1.387086
C16	C19	1.383760
C16	H32	1.080657
C17	H34	1.090855
C17	H33	1.090745
C17	H35	1.089836
C18	C21	1.383411
C18	H36	1.080672
C19	C21	1.383712
C19	H37	1.080754
C20	H38	1.078438
C22	H39	1.078711

Total SCF energy

	Value	Units
Total Energy	-1817.01935933	Eh
Nuclear Repulsion	2161.53879129	Eh
Electronic Energy	-3978.55815062	Eh
One Electron Energy	-6788.20883385	Eh
Two Electron Energy	2809.65068323	Eh
Potential Energy	-3628.93721512	Eh
Kinetic Energy	1811.91785578	Eh
Virial Ratio	2.00281553
Dispersion correction	-0.022295986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.30766	40.91995	0.61229
y	-18.01797	17.11920	-0.89877
z	3.91359	-3.40265	0.51093
μ [Debye]			3.05412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01935933	Eh
Final Single Point Energy	-1817.04165532
Nuclear Repulsion	2161.53879129	Eh
Dispersion correction	-0.022295986	Eh

Report data

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