propiconazole_RS_CONF284_water

Title:	propiconazole_RS_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434540
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_CONF284_water
Cl	1.713593	2.421336	0.730244
Cl	5.459702	-1.168383	-0.470781
O	-1.168266	-0.967478	-0.014786
O	-0.732561	0.824851	1.220805
N	-2.222821	1.422430	-1.118205
N	-2.666495	2.518137	-0.497175
N	-4.386582	1.297529	-1.265970
C	-0.410915	0.203383	0.018171
C	-1.404037	-1.405707	1.324527
C	-0.913783	-0.214080	2.164041
C	-2.867240	-1.745233	1.538852
C	-0.828580	1.077648	-1.165190
C	1.081917	-0.114855	-0.081591
C	-3.351416	-3.033772	0.880291
C	2.081931	0.808815	0.219252
C	1.488248	-1.369949	-0.525220
C	-3.404257	-3.027243	-0.641391
C	3.427570	0.493321	0.105652
C	2.824028	-1.711959	-0.650757
C	-3.255934	0.703317	-1.556996
C	3.785117	-0.771163	-0.327513
C	-3.962022	2.398882	-0.616594
H	-0.791462	-2.290371	1.530403
H	-1.641978	0.116870	2.904584
H	0.021467	-0.447564	2.681845
H	-3.484737	-0.894953	1.229732
H	-3.007683	-1.849556	2.618185
H	-0.633403	0.536362	-2.089649
H	-0.247896	1.996016	-1.198079
H	-4.353581	-3.244532	1.261974
H	-2.723401	-3.862810	1.221112
H	0.742043	-2.107831	-0.783466
H	-3.855567	-3.949560	-1.011534
H	-4.010370	-2.198011	-1.012050
H	-2.416904	-2.947558	-1.093528
H	4.182086	1.227470	0.351643
H	3.103179	-2.697713	-0.995466
H	-3.137823	-0.218759	-2.102275
H	-4.634384	3.144786	-0.222677

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	1.731187
Cl2	C21	1.727004
O3	C8	1.394841
O3	C9	1.428773
O4	C8	1.391405
O4	C10	1.414890
N5	C20	1.333035
N5	N6	1.335327
N5	C12	1.437007
N6	C22	1.306473
N7	C22	1.347189
N7	C20	1.310019
C8	C13	1.529632
C8	C12	1.529420
C9	C11	1.517292
C9	C10	1.537891
C9	H23	1.095565
C10	H25	1.094225
C10	H24	1.090046
C11	C14	1.525930
C11	H27	1.093420
C11	H26	1.095369
C12	H28	1.088903
C12	H29	1.087049
C13	C15	1.394167
C13	C16	1.391823
C14	H30	1.092903
C14	H31	1.094471
C14	C17	1.522613
C15	C18	1.386790
C16	C19	1.384572
C16	H32	1.080733
C17	H35	1.088873
C17	H34	1.091965
C17	H33	1.091492
C18	H36	1.081102
C18	C21	1.383615
C19	H37	1.080954
C19	C21	1.383212
C20	H38	1.077731
C22	H39	1.078709

Solvation input


CPCM Dielectric	-0.02867607Eh
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	-1817.03333642	Eh
Nuclear Repulsion	2179.41650410	Eh
Electronic Energy	-3996.44984052	Eh
One Electron Energy	-6824.16880841	Eh
Two Electron Energy	2827.71896789	Eh
Potential Energy	-3628.97382679	Eh
Kinetic Energy	1811.94049037	Eh
Virial Ratio	2.00281071
Dispersion correction	-0.022841800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.86888	35.76978	0.90089
y	-20.24517	18.18513	-2.06005
z	2.75325	-2.54913	0.20411
μ [Debye]			5.73853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03333642	Eh
Final Single Point Energy	-1817.05617822
CPCM Dielectric	-0.02867607	Eh
Nuclear Repulsion	2179.4165041	Eh
Dispersion correction	-0.022841800	Eh

Report data

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