propiconazole_RR_CONF119_water

Title:	propiconazole_RR_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207201
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_CONF119_water
Cl	-0.087086	-1.289710	2.104973
Cl	1.346024	-5.313980	-1.076656
O	-0.799564	0.869157	0.278694
O	0.377044	1.251503	-1.598268
N	1.401859	2.627787	0.644427
N	0.765966	3.092559	1.723336
N	1.179853	4.759075	0.277375
C	0.419060	0.614191	-0.351338
C	-1.607640	1.704735	-0.543446
C	-0.981516	1.506746	-1.911032
C	-3.060069	1.295525	-0.453948
C	1.597722	1.220243	0.424203
C	0.628428	-0.888411	-0.505739
C	-3.655765	1.431608	0.941454
C	0.424727	-1.797279	0.531857
C	1.081146	-1.397327	-1.718856
C	-5.131741	1.066157	0.969967
C	0.640002	-3.157120	0.364104
C	1.305817	-2.749833	-1.913629
C	1.626835	3.628325	-0.210076
C	1.076893	-3.620912	-0.864086
C	0.660551	4.367332	1.457288
H	-1.499685	2.749606	-0.220671
H	-1.430008	0.659906	-2.443936
H	-1.037011	2.389561	-2.545818
H	-3.168319	0.265307	-0.807842
H	-3.621306	1.925142	-1.151966
H	2.517691	1.074599	-0.141646
H	1.725937	0.737350	1.389837
H	-3.525230	2.458633	1.295095
H	-3.106877	0.793050	1.637616
H	1.264605	-0.723629	-2.543445
H	-5.712917	1.707584	0.304709
H	-5.290651	0.034160	0.651306
H	-5.549378	1.167647	1.972182
H	0.469603	-3.840770	1.183996
H	1.654505	-3.110685	-2.870866
H	2.135797	3.496387	-1.151029
H	0.197399	5.050750	2.151533

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	1.730397
Cl2	C21	1.727454
O3	C9	1.423760
O3	C8	1.395347
O4	C10	1.417270
O4	C8	1.400988
N5	C12	1.438069
N5	N6	1.335821
N5	C20	1.334865
N6	C22	1.306499
N7	C22	1.347343
N7	C20	1.309961
C8	C12	1.535580
C8	C13	1.524955
C9	C10	1.517077
C9	C11	1.511626
C9	H23	1.098906
C10	H24	1.096481
C10	H25	1.088759
C11	C14	1.523325
C11	H27	1.094821
C11	H26	1.094673
C12	H28	1.089835
C12	H29	1.087232
C13	C15	1.394324
C13	C16	1.391259
C14	C17	1.520813
C14	H30	1.094021
C14	H31	1.092555
C15	C18	1.386958
C16	C19	1.384805
C16	H32	1.080497
C17	H34	1.091703
C17	H33	1.091679
C17	H35	1.090484
C18	C21	1.383628
C18	H36	1.081035
C19	C21	1.383013
C19	H37	1.080787
C20	H38	1.077888
C22	H39	1.078678

Solvation input


CPCM Dielectric	-0.02637167Eh
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	-1817.03518196	Eh
Nuclear Repulsion	2169.86510229	Eh
Electronic Energy	-3986.90028425	Eh
One Electron Energy	-6805.25977617	Eh
Two Electron Energy	2818.35949192	Eh
Potential Energy	-3628.97372735	Eh
Kinetic Energy	1811.93854539	Eh
Virial Ratio	2.00281281
Dispersion correction	-0.021703896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.20362	24.07899	-0.12464
y	24.65752	-25.28401	-0.62649
z	-4.61412	2.91968	-1.69444
μ [Debye]			4.60281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03518196	Eh
Final Single Point Energy	-1817.05688585
CPCM Dielectric	-0.02637167	Eh
Nuclear Repulsion	2169.86510229	Eh
Dispersion correction	-0.021703896	Eh

Report data

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