propiconazole_RS_CONF13_water

Title:	propiconazole_RS_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434572
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF13_water
Cl	1.042518	-0.834538	-2.222058
Cl	5.813559	-0.172783	0.052701
O	-0.859235	-0.805137	0.010498
O	-0.578962	0.583472	1.739514
N	-2.074359	1.723489	-0.436328
N	-2.822761	1.232734	-1.427633
N	-4.121925	2.159076	0.149799
C	-0.201777	0.357970	0.413931
C	-1.382030	-1.488828	1.149820
C	-0.800498	-0.694513	2.314146
C	-2.899370	-1.502302	1.128932
C	-0.644571	1.567061	-0.414909
C	1.315113	0.201611	0.295153
C	-3.500215	-2.123286	-0.123791
C	1.941485	-0.326433	-0.832595
C	2.135106	0.635674	1.332287
C	-5.020361	-2.090988	-0.101784
C	3.320720	-0.447244	-0.914872
C	3.514505	0.528889	1.277649
C	-2.861594	2.258041	0.498584
C	4.095356	-0.021416	0.149383
C	-4.035263	1.517654	-1.031744
H	-1.000712	-2.513969	1.142922
H	-1.486869	-0.584950	3.152878
H	0.134471	-1.129689	2.681838
H	-3.277860	-0.482545	1.258215
H	-3.230846	-2.063800	2.008565
H	-0.304496	1.477480	-1.443688
H	-0.194374	2.468256	0.001356
H	-3.154758	-3.157278	-0.220848
H	-3.139322	-1.588804	-1.003953
H	1.691295	1.071958	2.215912
H	-5.443425	-2.532225	-1.004985
H	-5.420645	-2.641605	0.751715
H	-5.390520	-1.065778	-0.032814
H	3.779194	-0.866324	-1.799511
H	4.118894	0.871787	2.105369
H	-2.480861	2.728547	1.390341
H	-4.896797	1.264879	-1.629155

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	1.731161
Cl2	C21	1.727565
O3	C8	1.395646
O3	C9	1.427866
O4	C8	1.396528
O4	C10	1.418635
N5	N6	1.335527
N5	C20	1.333996
N5	C12	1.438479
N6	C22	1.306931
N7	C20	1.311442
N7	C22	1.347211
C8	C13	1.529546
C8	C12	1.531321
C9	H23	1.093785
C9	C11	1.517544
C9	C10	1.524720
C10	H25	1.094871
C10	H24	1.089303
C11	H27	1.094948
C11	C14	1.521825
C11	H26	1.095387
C12	H28	1.087227
C12	H29	1.090003
C13	C16	1.391562
C13	C15	1.393911
C14	C17	1.520648
C14	H30	1.094486
C14	H31	1.091146
C15	C18	1.386959
C16	C19	1.384605
C16	H32	1.080789
C17	H35	1.092168
C17	H34	1.091727
C17	H33	1.090617
C18	H36	1.080931
C18	C21	1.383484
C19	H37	1.080734
C19	C21	1.383187
C20	H38	1.077759
C22	H39	1.078441

Solvation input


CPCM Dielectric	-0.02711725Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03596066	Eh
Nuclear Repulsion	2186.72002998	Eh
Electronic Energy	-4003.75599064	Eh
One Electron Energy	-6839.02275008	Eh
Two Electron Energy	2835.26675944	Eh
Potential Energy	-3628.96373892	Eh
Kinetic Energy	1811.92777826	Eh
Virial Ratio	2.00281920
Dispersion correction	-0.023379732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.26932	38.42583	1.15651
y	-6.98297	6.76164	-0.22133
z	11.97002	-10.21815	1.75187
μ [Debye]			5.36528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03596066	Eh
Final Single Point Energy	-1817.05934039
CPCM Dielectric	-0.02711725	Eh
Nuclear Repulsion	2186.72002998	Eh
Dispersion correction	-0.023379732	Eh

Report data

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