propiconazole_RS_CONF104_water

Title:	propiconazole_RS_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434579
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_CONF104_water
Cl	1.288469	-0.304717	-2.444584
Cl	5.805190	-0.169898	0.375614
O	-0.834280	-0.737478	-0.464301
O	-0.732720	0.216888	1.554740
N	-2.013291	1.871961	-0.367263
N	-2.725061	1.601908	-1.464418
N	-4.076716	2.232262	0.212713
C	-0.224327	0.292572	0.257285
C	-1.503242	-1.631257	0.426424
C	-1.034002	-1.148263	1.793868
C	-3.006850	-1.561488	0.219981
C	-0.591446	1.668215	-0.309542
C	1.297626	0.146298	0.253745
C	-3.755158	-2.672604	0.945126
C	2.039389	-0.119618	-0.896041
C	2.005636	0.334960	1.437056
C	-5.258260	-2.578019	0.732159
C	3.422403	-0.221701	-0.867658
C	3.385618	0.240205	1.494994
C	-2.831798	2.233295	0.622284
C	4.082991	-0.044196	0.334871
C	-3.948307	1.833282	-1.067276
H	-1.148226	-2.646578	0.227273
H	-1.798035	-1.201737	2.568541
H	-0.150012	-1.693696	2.139698
H	-3.218047	-1.627140	-0.850684
H	-3.382751	-0.589344	0.554706
H	-0.191012	1.795299	-1.312342
H	-0.148618	2.441362	0.318043
H	-3.541335	-2.636631	2.017522
H	-3.394421	-3.644267	0.595696
H	1.470289	0.564416	2.347370
H	-5.653605	-1.635820	1.116035
H	-5.511822	-2.631901	-0.328190
H	-5.785885	-3.386756	1.238545
H	3.972095	-0.432667	-1.774280
H	3.901550	0.390645	2.432610
H	-2.483045	2.509395	1.604052
H	-4.788621	1.716502	-1.733319

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	1.730933
Cl2	C21	1.727261
O3	C8	1.397760
O3	C9	1.428195
O4	C8	1.395558
O4	C10	1.418305
N5	N6	1.335400
N5	C20	1.334061
N5	C12	1.437528
N6	C22	1.306747
N7	C20	1.310561
N7	C22	1.346865
C8	C13	1.528970
C8	C12	1.532470
C9	H23	1.093880
C9	C11	1.519317
C9	C10	1.524261
C10	H25	1.094776
C10	H24	1.089369
C11	H27	1.094717
C11	H26	1.093269
C11	C14	1.523279
C12	H28	1.087247
C12	H29	1.089824
C13	C16	1.391796
C13	C15	1.393891
C14	C17	1.521058
C14	H30	1.094097
C14	H31	1.093783
C15	C18	1.387067
C16	C19	1.384444
C16	H32	1.080703
C17	H33	1.091512
C17	H35	1.090353
C17	H34	1.091575
C18	H36	1.081033
C18	C21	1.383460
C19	H37	1.080714
C19	C21	1.383148
C20	H38	1.077835
C22	H39	1.078600

Solvation input


CPCM Dielectric	-0.02831752Eh
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	-1817.03564131	Eh
Nuclear Repulsion	2164.18954701	Eh
Electronic Energy	-3981.22518832	Eh
One Electron Energy	-6793.91619410	Eh
Two Electron Energy	2812.69100578	Eh
Potential Energy	-3628.96445082	Eh
Kinetic Energy	1811.92880951	Eh
Virial Ratio	2.00281845
Dispersion correction	-0.022185956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.46510	40.41060	0.94550
y	-11.38631	10.73920	-0.64711
z	13.36222	-11.62452	1.73769
μ [Debye]			5.29055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03564131	Eh
Final Single Point Energy	-1817.05782726
CPCM Dielectric	-0.02831752	Eh
Nuclear Repulsion	2164.18954701	Eh
Dispersion correction	-0.022185956	Eh

Report data

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