propiconazole_RR_CONF187_water

Title:	propiconazole_RR_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207160
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_RR_CONF187_water
Cl	2.549802	-0.704681	-1.487247
Cl	0.518827	-5.437198	-0.133541
O	-1.112600	0.967227	0.552638
O	0.306281	1.195086	-1.153101
N	1.143169	2.591696	1.131634
N	1.944761	3.355961	0.385976
N	0.466695	4.623247	1.501998
C	0.157420	0.597646	0.096226
C	-1.920907	1.371285	-0.555492
C	-0.978685	1.199115	-1.745135
C	-3.186537	0.546142	-0.662980
C	1.193982	1.155186	1.073534
C	0.275954	-0.925348	0.021075
C	-4.106470	0.616582	0.551377
C	1.299424	-1.576443	-0.666286
C	-0.651744	-1.725051	0.682099
C	-4.642927	2.009650	0.844016
C	1.380482	-2.959999	-0.721362
C	-0.593792	-3.107823	0.648516
C	0.265290	3.358735	1.779255
C	0.424734	-3.713991	-0.064231
C	1.505019	4.557607	0.647915
H	-2.165039	2.428876	-0.414442
H	-1.170432	0.262041	-2.282205
H	-1.034908	2.021281	-2.456770
H	-2.918516	-0.495685	-0.862328
H	-3.726727	0.896917	-1.548645
H	2.203119	0.864071	0.792331
H	1.001579	0.749042	2.065984
H	-3.589517	0.228535	1.432748
H	-4.945887	-0.060301	0.378445
H	-1.450092	-1.261380	1.243217
H	-3.856609	2.703552	1.141985
H	-5.140167	2.433622	-0.029426
H	-5.371233	1.985430	1.655244
H	2.180058	-3.437797	-1.269873
H	-1.335732	-3.695560	1.170281
H	-0.478703	2.965027	2.451807
H	1.956186	5.430840	0.203927

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	1.731298
Cl2	C21	1.727165
O3	C9	1.429886
O3	C8	1.399233
O4	C10	1.414800
O4	C8	1.392807
N5	C12	1.438582
N5	N6	1.335162
N5	C20	1.333579
N6	C22	1.306116
N7	C22	1.346062
N7	C20	1.310124
C8	C12	1.529851
C8	C13	1.529447
C9	C10	1.527310
C9	C11	1.514673
C9	H23	1.094529
C10	H24	1.096959
C10	H25	1.088826
C11	C14	1.525091
C11	H27	1.095103
C11	H26	1.094065
C12	H29	1.089463
C12	H28	1.087281
C13	C15	1.394231
C13	C16	1.391798
C14	C17	1.521204
C14	H30	1.092994
C14	H31	1.092107
C15	C18	1.387022
C16	C19	1.384393
C16	H32	1.080372
C17	H34	1.090826
C17	H35	1.090462
C17	H33	1.090221
C18	C21	1.383394
C18	H36	1.080961
C19	C21	1.383056
C19	H37	1.080809
C20	H38	1.077431
C22	H39	1.078523

Solvation input


CPCM Dielectric	-0.02881037Eh
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	-1817.03474944	Eh
Nuclear Repulsion	2172.68660221	Eh
Electronic Energy	-3989.72135165	Eh
One Electron Energy	-6810.61639883	Eh
Two Electron Energy	2820.89504717	Eh
Potential Energy	-3628.98757814	Eh
Kinetic Energy	1811.95282870	Eh
Virial Ratio	2.00280467
Dispersion correction	-0.022244315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.13011	30.33629	-1.79382
y	21.64520	-23.07327	-1.42806
z	5.54705	-5.35246	0.19459
μ [Debye]			5.84891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03474944	Eh
Final Single Point Energy	-1817.05699376
CPCM Dielectric	-0.02881037	Eh
Nuclear Repulsion	2172.68660221	Eh
Dispersion correction	-0.022244315	Eh

Report data

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