propiconazole_RS_CONF48_water

Title:	propiconazole_RS_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206890
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF48_water
Cl	1.485835	1.740633	1.993718
Cl	4.535968	-0.353753	-1.837371
O	-1.767257	-0.821365	0.205197
O	-0.933511	0.013607	2.095726
N	-1.394793	1.833038	-1.028644
N	-0.373126	2.555567	-1.496989
N	-1.540210	1.657794	-3.189945
C	-0.923119	0.175026	0.711667
C	-1.884081	-1.876285	1.167335
C	-0.992722	-1.386735	2.310004
C	-3.344808	-2.048018	1.549036
C	-1.526622	1.543788	0.376841
C	0.477912	0.024048	0.118186
C	-3.605826	-3.257956	2.442377
C	1.591722	0.695931	0.617147
C	0.665592	-0.759594	-1.016066
C	-3.384292	-4.597941	1.754966
C	2.841622	0.581797	0.028677
C	1.900059	-0.887863	-1.629830
C	-2.068766	1.295557	-2.046894
C	2.981837	-0.212961	-1.095225
C	-0.506922	2.422664	-2.789254
H	-1.485978	-2.795331	0.729430
H	-1.409358	-1.567858	3.300439
H	0.005322	-1.834741	2.269180
H	-3.940537	-2.142588	0.636288
H	-3.685618	-1.138970	2.054258
H	-1.028322	2.336830	0.928317
H	-2.580678	1.550686	0.652911
H	-4.639465	-3.205027	2.790745
H	-2.988608	-3.200390	3.344194
H	-0.173769	-1.289189	-1.443020
H	-4.007661	-4.691362	0.863776
H	-2.347853	-4.743921	1.447642
H	-3.639156	-5.423204	2.420826
H	3.689241	1.111482	0.440324
H	2.007877	-1.505420	-2.510192
H	-2.938214	0.672255	-1.914968
H	0.167892	2.906473	-3.477639

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	1.731347
Cl2	C21	1.727983
O3	C9	1.432555
O3	C8	1.400670
O4	C10	1.417878
O4	C8	1.393479
N5	C12	1.440983
N5	N6	1.336113
N5	C20	1.334151
N6	C22	1.305953
N7	C22	1.346575
N7	C20	1.310402
C8	C12	1.532917
C8	C13	1.529020
C9	C10	1.529664
C9	C11	1.519510
C9	H23	1.093111
C10	H25	1.094746
C10	H24	1.089657
C11	C14	1.526479
C11	H27	1.094426
C11	H26	1.094050
C12	H29	1.089631
C12	H28	1.086897
C13	C15	1.393184
C13	C16	1.391347
C14	C17	1.522226
C14	H31	1.094324
C14	H30	1.092049
C15	C18	1.386208
C16	C19	1.384582
C16	H32	1.080411
C17	H33	1.091575
C17	H34	1.090855
C17	H35	1.090589
C18	C21	1.383639
C18	H36	1.080961
C19	C21	1.382584
C19	H37	1.080758
C20	H38	1.077891
C22	H39	1.078573

Solvation input


CPCM Dielectric	-0.02665774Eh
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	-1817.03268312	Eh
Nuclear Repulsion	2192.69566287	Eh
Electronic Energy	-4009.72834600	Eh
One Electron Energy	-6851.05142064	Eh
Two Electron Energy	2841.32307464	Eh
Potential Energy	-3628.96893833	Eh
Kinetic Energy	1811.93625520	Eh
Virial Ratio	2.00281270
Dispersion correction	-0.022719795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.39320	34.11670	-1.27650
y	-25.11041	23.26808	-1.84233
z	11.35807	-9.90297	1.45510
μ [Debye]			6.79232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03268312	Eh
CPCM Dielectric	-0.02665774	Eh
Nuclear Repulsion	2192.69566287	Eh
Dispersion correction	-0.022719795	Eh

Report data

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