propiconazole_RS_CONF277_water

Title:	propiconazole_RS_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434541
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_CONF277_water
Cl	1.131369	-0.299928	-2.466131
Cl	5.611700	-0.624876	0.394088
O	-1.060649	-0.468110	-0.498351
O	-0.830786	0.487708	1.522398
N	-1.956060	2.212848	-0.395320
N	-2.782486	1.864185	-1.385402
N	-3.933881	2.768551	0.316441
C	-0.331327	0.480973	0.208895
C	-1.642119	-1.378353	0.426487
C	-1.843708	-0.497765	1.648569
C	-2.921142	-1.940658	-0.158002
C	-0.558990	1.869170	-0.405745
C	1.162995	0.168181	0.231774
C	-3.682724	-2.840499	0.811981
C	1.882760	-0.179181	-0.910591
C	1.875418	0.274181	1.422753
C	-2.927271	-4.096032	1.223752
C	3.246477	-0.429959	-0.869070
C	3.237409	0.036041	1.492243
C	-2.658222	2.733075	0.613041
C	3.912100	-0.319574	0.338376
C	-3.947577	2.220405	-0.914005
H	-0.928337	-2.182059	0.648590
H	-2.832955	-0.025395	1.649808
H	-1.712775	-1.031647	2.589971
H	-2.686433	-2.503282	-1.065819
H	-3.559502	-1.103426	-0.456623
H	-0.198114	1.915446	-1.430674
H	-0.011260	2.613330	0.172193
H	-4.621731	-3.129216	0.335121
H	-3.966659	-2.272812	1.703179
H	1.360690	0.551467	2.330614
H	-2.033684	-3.871698	1.808136
H	-3.555733	-4.742800	1.836673
H	-2.614285	-4.672908	0.351542
H	3.777352	-0.703421	-1.769865
H	3.756317	0.128967	2.435475
H	-2.202572	3.090703	1.522152
H	-4.851354	2.087752	-1.487526

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	1.731725
Cl2	C21	1.727702
O3	C9	1.421962
O3	C8	1.390276
O4	C8	1.405274
O4	C10	1.418833
N5	N6	1.335967
N5	C20	1.334339
N5	C12	1.438759
N6	C22	1.306348
N7	C20	1.310166
N7	C22	1.347089
C8	C13	1.526879
C8	C12	1.535156
C9	H23	1.097615
C9	C11	1.514501
C9	C10	1.519723
C10	H25	1.090143
C10	H24	1.096241
C11	H27	1.094365
C11	C14	1.526626
C11	H26	1.093511
C12	H28	1.087590
C12	H29	1.089860
C13	C16	1.391838
C13	C15	1.394174
C14	C17	1.522047
C14	H31	1.094130
C14	H30	1.092011
C15	C18	1.387205
C16	C19	1.384398
C16	H32	1.079835
C17	H33	1.091022
C17	H34	1.090388
C17	H35	1.091557
C18	H36	1.080760
C18	C21	1.383172
C19	H37	1.080550
C19	C21	1.383141
C20	H38	1.077960
C22	H39	1.078581

Solvation input


CPCM Dielectric	-0.02751144Eh
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	-1817.03417781	Eh
Nuclear Repulsion	2165.00899124	Eh
Electronic Energy	-3982.04316905	Eh
One Electron Energy	-6795.49668618	Eh
Two Electron Energy	2813.45351713	Eh
Potential Energy	-3628.96900570	Eh
Kinetic Energy	1811.93482789	Eh
Virial Ratio	2.00281431
Dispersion correction	-0.022017396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.26077	34.94384	0.68307
y	-13.61479	12.97612	-0.63867
z	13.43927	-11.96249	1.47678
μ [Debye]			4.44296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03417781	Eh
Final Single Point Energy	-1817.05619521
CPCM Dielectric	-0.02751144	Eh
Nuclear Repulsion	2165.00899124	Eh
Dispersion correction	-0.022017396	Eh

Report data

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