propiconazole_RS_CONF86_water

Title:	propiconazole_RS_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434519
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_CONF86_water
Cl	0.581349	1.985542	1.182409
Cl	5.069126	-0.133999	-0.705878
O	-1.323191	-1.816313	-0.320786
O	-1.497548	-0.011114	0.962180
N	-1.383587	1.659488	-1.443441
N	-0.331108	2.180826	-2.079900
N	-1.496300	3.790404	-1.035972
C	-0.956580	-0.465411	-0.235017
C	-1.516336	-2.325264	1.004081
C	-1.331059	-1.078845	1.878661
C	-2.889739	-2.962593	1.101925
C	-1.637162	0.244276	-1.408083
C	0.568574	-0.335059	-0.288836
C	-3.100901	-3.700646	2.417708
C	1.307613	0.696374	0.287681
C	1.277964	-1.293280	-1.011072
C	-4.474571	-4.347908	2.499964
C	2.689880	0.757535	0.168495
C	2.652986	-1.250821	-1.154778
C	-2.056831	2.627055	-0.819455
C	3.350164	-0.217824	-0.553920
C	-0.442551	3.453132	-1.802755
H	-0.742800	-3.068760	1.220431
H	-2.080733	-0.979305	2.663115
H	-0.340686	-1.051356	2.344406
H	-3.011350	-3.667482	0.274156
H	-3.657376	-2.191161	0.977556
H	-2.713733	0.089226	-1.332850
H	-1.300933	-0.188915	-2.348384
H	-2.976146	-3.013153	3.259594
H	-2.328327	-4.466245	2.533443
H	0.743502	-2.106107	-1.481921
H	-4.621060	-5.071035	1.695664
H	-4.609305	-4.875475	3.444690
H	-5.269516	-3.604100	2.422203
H	3.239190	1.564046	0.633357
H	3.164680	-2.013420	-1.724455
H	-2.949883	2.443730	-0.243793
H	0.263700	4.174627	-2.182590

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	1.729148
Cl2	C21	1.727700
O3	C8	1.402389
O3	C9	1.432344
O4	C10	1.416935
O4	C8	1.390077
N5	C20	1.333717
N5	C12	1.438185
N5	N6	1.335884
N6	C22	1.306901
N7	C20	1.309372
N7	C22	1.346141
C8	C13	1.531660
C8	C12	1.530664
C9	C10	1.533877
C9	C11	1.517234
C9	H23	1.094510
C10	H25	1.094766
C10	H24	1.089627
C11	H26	1.094011
C11	C14	1.523350
C11	H27	1.095373
C12	H28	1.090278
C12	H29	1.088518
C13	C16	1.393932
C13	C15	1.393702
C14	H30	1.094067
C14	C17	1.520751
C14	H31	1.093804
C15	C18	1.388743
C16	C19	1.383163
C16	H32	1.080757
C17	H35	1.091437
C17	H34	1.090407
C17	H33	1.091453
C18	C21	1.381732
C18	H36	1.080878
C19	C21	1.383535
C19	H37	1.080703
C20	H38	1.078210
C22	H39	1.078712

Solvation input


CPCM Dielectric	-0.02874886Eh
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	-1817.03353610	Eh
Nuclear Repulsion	2185.48143711	Eh
Electronic Energy	-4002.51497321	Eh
One Electron Energy	-6836.88810652	Eh
Two Electron Energy	2834.37313331	Eh
Potential Energy	-3628.96732865	Eh
Kinetic Energy	1811.93379255	Eh
Virial Ratio	2.00281453
Dispersion correction	-0.022065711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.10825	34.03852	-1.06972
y	-28.47216	25.88004	-2.59212
z	10.72525	-9.96253	0.76272
μ [Debye]			7.38659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0335361	Eh
Final Single Point Energy	-1817.05560181
CPCM Dielectric	-0.02874886	Eh
Nuclear Repulsion	2185.48143711	Eh
Dispersion correction	-0.022065711	Eh

Report data

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