propiconazole_RR_CONF47_gas

Title:	propiconazole_RR_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207371
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_CONF47_gas
Cl	0.008672	-1.008774	2.208903
Cl	0.244280	-5.173215	-1.102796
O	-0.584378	1.302731	0.410989
O	0.447896	1.445058	-1.560292
N	1.874570	2.661890	0.552875
N	1.568302	3.222942	1.726268
N	2.031756	4.800971	0.201967
C	0.495801	0.819042	-0.309423
C	-1.623801	1.637063	-0.490686
C	-0.872298	1.883591	-1.809572
C	-2.689966	0.557482	-0.599838
C	1.805670	1.240679	0.367502
C	0.448603	-0.701448	-0.472824
C	-3.402582	0.259516	0.712376
C	0.217550	-1.574951	0.589423
C	0.649666	-1.267333	-1.728017
C	-4.448302	-0.835446	0.561647
C	0.151658	-2.947479	0.401288
C	0.592358	-2.633820	-1.940475
C	2.142316	3.620255	-0.348254
C	0.333488	-3.468247	-0.867625
C	1.676363	4.502065	1.470574
H	-2.078556	2.557996	-0.114766
H	-1.313995	1.321857	-2.639129
H	-0.844655	2.939572	-2.085210
H	-2.249819	-0.361522	-1.001644
H	-3.422154	0.891351	-1.344105
H	2.640658	0.907521	-0.251007
H	1.905268	0.775114	1.344957
H	-3.876529	1.172916	1.084914
H	-2.671419	-0.032658	1.467706
H	0.850562	-0.618904	-2.568975
H	-3.995875	-1.768296	0.220749
H	-4.947341	-1.040440	1.508602
H	-5.217212	-0.559768	-0.162233
H	-0.038119	-3.600583	1.241128
H	0.745350	-3.041933	-2.929453
H	2.416858	3.411661	-1.370030
H	1.500708	5.249917	2.227855

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	1.728266
Cl2	C21	1.723421
O3	C9	1.416049
O3	C8	1.385545
O4	C10	1.413281
O4	C8	1.399594
N5	C12	1.434905
N5	C20	1.342455
N5	N6	1.336200
N6	C22	1.308897
N7	C22	1.350930
N7	C20	1.307309
C8	C12	1.533546
C8	C13	1.529973
C9	C10	1.537853
C9	C11	1.521222
C9	H23	1.093726
C10	H24	1.094900
C10	H25	1.091713
C11	C14	1.522666
C11	H27	1.096130
C11	H26	1.095329
C12	H28	1.091216
C12	H29	1.087239
C13	C15	1.394547
C13	C16	1.391460
C14	C17	1.521575
C14	H30	1.094399
C14	H31	1.091095
C15	C18	1.386928
C16	C19	1.384092
C16	H32	1.080754
C17	H35	1.091432
C17	H33	1.091380
C17	H34	1.089856
C18	C21	1.383619
C18	H36	1.080690
C19	C21	1.383578
C19	H37	1.080759
C20	H38	1.078383
C22	H39	1.078708

Total SCF energy

	Value	Units
Total Energy	-1817.01720116	Eh
Nuclear Repulsion	2195.37939328	Eh
Electronic Energy	-4012.39659444	Eh
One Electron Energy	-6855.87689551	Eh
Two Electron Energy	2843.48030107	Eh
Potential Energy	-3628.93937315	Eh
Kinetic Energy	1811.92217198	Eh
Virial Ratio	2.00281195
Dispersion correction	-0.022919419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.96006	19.33374	-0.62632
y	16.25537	-17.09718	-0.84181
z	-6.39240	5.28912	-1.10328
μ [Debye]			3.87000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01720116	Eh
Final Single Point Energy	-1817.04012058
Nuclear Repulsion	2195.37939328	Eh
Dispersion correction	-0.022919419	Eh

Report data

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