propiconazole_RS_CONF182_water

Title:	propiconazole_RS_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434560
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_CONF182_water
Cl	1.602654	2.117255	1.443546
Cl	5.712584	-0.706439	-0.419970
O	-0.928879	-1.036173	-0.572699
O	-0.742256	0.332299	1.181725
N	-2.054122	1.450735	-1.176357
N	-2.802574	2.123632	-0.298627
N	-4.091942	1.199750	-1.888067
C	-0.273260	0.113643	-0.110160
C	-1.539778	-1.716139	0.529990
C	-0.975949	-0.955130	1.724359
C	-3.053750	-1.650978	0.418713
C	-0.635001	1.288625	-1.024383
C	1.242967	-0.089620	-0.139939
C	-3.758174	-2.558327	1.419877
C	2.137249	0.760007	0.510288
C	1.785538	-1.132287	-0.885189
C	-5.271104	-2.417741	1.348614
C	3.509785	0.574991	0.433809
C	3.151024	-1.339364	-0.981234
C	-2.836065	0.896502	-2.103723
C	4.003899	-0.477922	-0.315028
C	-4.009602	1.943631	-0.768506
H	-1.204668	-2.757079	0.524866
H	-1.670828	-0.861975	2.558049
H	-0.048487	-1.405248	2.095191
H	-3.348361	-1.937808	-0.594640
H	-3.386697	-0.617884	0.563846
H	-0.208885	1.110723	-2.010758
H	-0.211186	2.217918	-0.650201
H	-3.424659	-2.330971	2.436781
H	-3.474844	-3.598070	1.233065
H	1.126128	-1.807146	-1.411116
H	-5.768657	-3.089244	2.048966
H	-5.584105	-1.400091	1.589354
H	-5.644869	-2.647634	0.349157
H	4.179430	1.248323	0.950323
H	3.536574	-2.159858	-1.569698
H	-2.450198	0.307682	-2.920488
H	-4.871679	2.378408	-0.287544

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	1.731729
Cl2	C21	1.727089
O3	C8	1.402090
O3	C9	1.432297
O4	C8	1.391666
O4	C10	1.416523
N5	C20	1.333648
N5	N6	1.335433
N5	C12	1.436412
N6	C22	1.307709
N7	C22	1.346683
N7	C20	1.309845
C8	C13	1.530081
C8	C12	1.532071
C9	H23	1.093563
C9	C11	1.519454
C9	C10	1.524321
C10	H25	1.095586
C10	H24	1.089300
C11	H26	1.093596
C11	C14	1.523754
C11	H27	1.095080
C12	H29	1.087758
C12	H28	1.089110
C13	C15	1.394418
C13	C16	1.391738
C14	H31	1.093728
C14	H30	1.094083
C14	C17	1.521118
C15	C18	1.387060
C16	C19	1.384434
C16	H32	1.080211
C17	H34	1.091575
C17	H33	1.090398
C17	H35	1.091543
C18	H36	1.081012
C18	C21	1.383304
C19	H37	1.080809
C19	C21	1.383224
C20	H38	1.078289
C22	H39	1.078672

Solvation input


CPCM Dielectric	-0.02990328Eh
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	-1817.03621186	Eh
Nuclear Repulsion	2160.87049366	Eh
Electronic Energy	-3977.90670552	Eh
One Electron Energy	-6787.28321697	Eh
Two Electron Energy	2809.37651144	Eh
Potential Energy	-3628.96363096	Eh
Kinetic Energy	1811.92741910	Eh
Virial Ratio	2.00281953
Dispersion correction	-0.022177065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.19472	41.12756	0.93285
y	-18.42509	16.69459	-1.73050
z	3.04113	-3.21603	-0.17490
μ [Debye]			5.01671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03621186	Eh
Final Single Point Energy	-1817.05838892
CPCM Dielectric	-0.02990328	Eh
Nuclear Repulsion	2160.87049366	Eh
Dispersion correction	-0.022177065	Eh

Report data

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