propiconazole_RR_CONF19_water

Title:	propiconazole_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207158
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_CONF19_water
Cl	0.254738	-0.173950	1.974782
Cl	1.746115	-4.362795	-0.928642
O	-1.189765	1.618986	0.218920
O	-1.015908	1.564939	-1.995556
N	1.712754	2.249568	0.322921
N	2.758345	1.419288	0.356246
N	2.567496	2.524840	2.301862
C	-0.299830	1.333285	-0.815102
C	-2.516684	1.336061	-0.231975
C	-2.337603	1.119164	-1.741736
C	-3.133474	0.147179	0.478773
C	0.847231	2.344583	-0.821252
C	0.204832	-0.111637	-0.771575
C	-4.579704	-0.072020	0.047223
C	0.465232	-0.834456	0.391299
C	0.469579	-0.747744	-1.982662
C	-5.209478	-1.279254	0.723076
C	0.933576	-2.141227	0.348006
C	0.944586	-2.044917	-2.055332
C	1.605817	2.886705	1.489278
C	1.166813	-2.735923	-0.877469
C	3.231433	1.620469	1.558030
H	-3.118013	2.228783	-0.036120
H	-2.450582	0.063862	-2.016621
H	-3.024293	1.708239	-2.347251
H	-3.097208	0.309991	1.559326
H	-2.545516	-0.753471	0.272800
H	0.429478	3.350858	-0.852163
H	1.450605	2.205820	-1.716765
H	-4.633112	-0.201891	-1.038679
H	-5.165329	0.823977	0.273604
H	0.297353	-0.220508	-2.910471
H	-5.202852	-1.175408	1.809702
H	-6.245886	-1.413080	0.410756
H	-4.670561	-2.195926	0.477185
H	1.118242	-2.681327	1.265764
H	1.131902	-2.502368	-3.016247
H	0.833463	3.611407	1.693555
H	4.106229	1.097151	1.910834

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	1.728582
Cl2	C21	1.727693
O3	C9	1.429709
O3	C8	1.393848
O4	C10	1.417751
O4	C8	1.399965
N5	C12	1.437807
N5	N6	1.335566
N5	C20	1.333330
N6	C22	1.307123
N7	C22	1.346100
N7	C20	1.309987
C8	C13	1.531136
C8	C12	1.529219
C9	C10	1.535738
C9	C11	1.516256
C9	H23	1.094033
C10	H24	1.096352
C10	H25	1.088669
C11	C14	1.525079
C11	H27	1.095121
C11	H26	1.093352
C12	H28	1.089983
C12	H29	1.088696
C13	C15	1.393754
C13	C16	1.393361
C14	C17	1.520134
C14	H30	1.094944
C14	H31	1.094082
C15	C18	1.388838
C16	C19	1.383319
C16	H32	1.080958
C17	H33	1.091597
C17	H35	1.091413
C17	H34	1.090685
C18	C21	1.381974
C18	H36	1.080782
C19	C21	1.383559
C19	H37	1.080605
C20	H38	1.078635
C22	H39	1.078703

Solvation input


CPCM Dielectric	-0.02893039Eh
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	-1817.03310770	Eh
Nuclear Repulsion	2226.33505629	Eh
Electronic Energy	-4043.36816399	Eh
One Electron Energy	-6918.72130364	Eh
Two Electron Energy	2875.35313965	Eh
Potential Energy	-3628.96933817	Eh
Kinetic Energy	1811.93623047	Eh
Virial Ratio	2.00281295
Dispersion correction	-0.023234323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.74198	29.46368	-2.27830
y	10.51364	-10.04879	0.46484
z	-5.21460	3.48979	-1.72481
μ [Debye]			7.35881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0331077	Eh
Final Single Point Energy	-1817.05634202
CPCM Dielectric	-0.02893039	Eh
Nuclear Repulsion	2226.33505629	Eh
Dispersion correction	-0.023234323	Eh

Report data

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