propiconazole_RS_CONF115_water

Title:	propiconazole_RS_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206982
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_RS_CONF115_water
Cl	0.657526	-0.897806	-2.192585
Cl	5.457408	-0.990317	0.106784
O	-1.226218	-0.399065	-0.017672
O	-0.686580	0.947208	1.697895
N	-1.976212	2.257068	-0.474808
N	-2.425377	3.129176	0.433276
N	-4.135306	2.252079	-0.727174
C	-0.363647	0.618779	0.369780
C	-1.732355	-1.031220	1.151913
C	-1.760548	0.126502	2.131705
C	-3.079758	-1.648007	0.856766
C	-0.599412	1.843587	-0.525105
C	1.098090	0.190852	0.284550
C	-3.047295	-2.777557	-0.168658
C	1.624147	-0.485932	-0.815552
C	1.976056	0.504823	1.317733
C	-2.258021	-3.997442	0.282384
C	2.959735	-0.855358	-0.875764
C	3.314933	0.154105	1.280681
C	-3.006134	1.732343	-1.140253
C	3.793688	-0.531855	0.179284
C	-3.716685	3.093592	0.237385
H	-1.023754	-1.794446	1.499055
H	-2.707932	0.676306	2.086204
H	-1.586936	-0.183976	3.161804
H	-3.759060	-0.859749	0.519092
H	-3.485857	-2.024968	1.800547
H	-0.338453	1.624888	-1.559298
H	0.026450	2.671179	-0.197063
H	-2.644242	-2.405686	-1.113734
H	-4.077671	-3.074607	-0.376040
H	1.613240	1.039169	2.183422
H	-2.616526	-4.367654	1.244760
H	-2.351764	-4.811639	-0.436989
H	-1.193337	-3.785322	0.387506
H	3.338839	-1.387773	-1.736658
H	3.967059	0.413889	2.102514
H	-2.887950	1.003800	-1.925693
H	-4.390124	3.710189	0.811498

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	1.732113
Cl2	C21	1.727254
O3	C9	1.422576
O3	C8	1.389300
O4	C10	1.419562
O4	C8	1.405717
N5	C12	1.438428
N5	N6	1.336764
N5	C20	1.333751
N6	C22	1.306566
N7	C22	1.346760
N7	C20	1.309881
C8	C12	1.535109
C8	C13	1.525471
C9	C10	1.516940
C9	C11	1.510971
C9	H23	1.097787
C10	H24	1.096308
C10	H25	1.089790
C11	C14	1.525920
C11	H27	1.094412
C11	H26	1.093995
C12	H28	1.088799
C12	H29	1.088220
C13	C15	1.394631
C13	C16	1.391714
C14	C17	1.521352
C14	H30	1.092661
C14	H31	1.092209
C15	C18	1.387046
C16	C19	1.384546
C16	H32	1.080083
C17	H33	1.091673
C17	H35	1.090687
C17	H34	1.090505
C18	C21	1.383206
C18	H36	1.080890
C19	C21	1.383048
C19	H37	1.080817
C20	H38	1.077803
C22	H39	1.078572

Solvation input


CPCM Dielectric	-0.02520984Eh
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	-1817.03468270	Eh
Nuclear Repulsion	2185.28547229	Eh
Electronic Energy	-4002.32015499	Eh
One Electron Energy	-6835.81958175	Eh
Two Electron Energy	2833.49942677	Eh
Potential Energy	-3628.98336566	Eh
Kinetic Energy	1811.94868296	Eh
Virial Ratio	2.00280692
Dispersion correction	-0.022689926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.31403	30.89249	0.57846
y	-10.07040	9.03841	-1.03199
z	10.53327	-9.97829	0.55498
μ [Debye]			3.32152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0346827	Eh
Final Single Point Energy	-1817.05737263
CPCM Dielectric	-0.02520984	Eh
Nuclear Repulsion	2185.28547229	Eh
Dispersion correction	-0.022689926	Eh

Report data

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