propiconazole_RS_CONF65_gas

Title:	propiconazole_RS_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207005
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_CONF65_gas
Cl	1.880926	2.417985	0.817382
Cl	5.502859	-1.271452	-0.466346
O	-1.117973	-0.840090	-0.080587
O	-0.565113	0.844754	1.302691
N	-2.113104	1.558046	-1.052777
N	-2.595691	2.576864	-0.335038
N	-4.273446	1.375809	-1.215874
C	-0.312632	0.293582	0.045934
C	-1.643008	-1.188030	1.194310
C	-1.632179	0.154357	1.909833
C	-3.012736	-1.812625	1.046591
C	-0.709898	1.257267	-1.087787
C	1.164702	-0.067243	-0.069342
C	-3.022160	-3.115599	0.256849
C	2.194584	0.814026	0.258142
C	1.527074	-1.324549	-0.541367
C	-4.413081	-3.728631	0.181948
C	3.527320	0.448663	0.137972
C	2.850082	-1.711404	-0.668777
C	-3.129387	0.847600	-1.565021
C	3.846222	-0.816420	-0.322036
C	-3.891247	2.430858	-0.463476
H	-0.960220	-1.893222	1.689752
H	-2.578458	0.691907	1.775096
H	-1.434898	0.063362	2.978808
H	-3.691906	-1.088885	0.584455
H	-3.401226	-1.997585	2.053878
H	-0.470618	0.798280	-2.048056
H	-0.156886	2.190337	-1.011185
H	-2.329577	-3.827594	0.716044
H	-2.647683	-2.933908	-0.753096
H	0.751545	-2.026729	-0.812299
H	-4.801125	-3.955818	1.176330
H	-5.118972	-3.048540	-0.297277
H	-4.410100	-4.656630	-0.389404
H	4.306155	1.149203	0.403482
H	3.100092	-2.698113	-1.032193
H	-2.986662	-0.028308	-2.178192
H	-4.588231	3.114563	-0.004774

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	1.727372
Cl2	C21	1.724043
O3	C9	1.422001
O3	C8	1.396350
O4	C10	1.408510
O4	C8	1.395341
N5	C12	1.435507
N5	C20	1.341625
N5	N6	1.336424
N6	C22	1.310068
N7	C22	1.351039
N7	C20	1.307585
C8	C12	1.540075
C8	C13	1.525123
C9	C10	1.521214
C9	C11	1.512645
C9	H23	1.099526
C10	H24	1.096612
C10	H25	1.090829
C11	C14	1.523654
C11	H27	1.095336
C11	H26	1.094825
C12	H28	1.090890
C12	H29	1.087341
C13	C15	1.394467
C13	C16	1.391021
C14	C17	1.521867
C14	H30	1.094289
C14	H31	1.092352
C15	C18	1.387125
C16	C19	1.384283
C16	H32	1.080697
C17	H33	1.091324
C17	H34	1.091083
C17	H35	1.089786
C18	C21	1.383380
C18	H36	1.080665
C19	C21	1.383301
C19	H37	1.080820
C20	H38	1.078686
C22	H39	1.078725

Total SCF energy

	Value	Units
Total Energy	-1817.01906410	Eh
Nuclear Repulsion	2161.22226151	Eh
Electronic Energy	-3978.24132561	Eh
One Electron Energy	-6787.62070975	Eh
Two Electron Energy	2809.37938414	Eh
Potential Energy	-3628.93723247	Eh
Kinetic Energy	1811.91816836	Eh
Virial Ratio	2.00281519
Dispersion correction	-0.022153716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.36077	39.54345	0.18268
y	-20.69456	19.48203	-1.21253
z	2.12323	-2.04817	0.07506
μ [Debye]			3.12262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0190641	Eh
Final Single Point Energy	-1817.04121782
Nuclear Repulsion	2161.22226151	Eh
Dispersion correction	-0.022153716	Eh

Report data

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