propiconazole_RR_CONF71_water

Title:	propiconazole_RR_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434721
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_RR_CONF71_water
Cl	2.308507	-0.656327	-1.978872
Cl	0.340763	-5.321813	-0.328357
O	-0.881376	1.127438	0.680674
O	0.246975	1.342328	-1.230193
N	1.436110	2.625744	1.047250
N	0.979069	3.117512	2.201425
N	1.421240	4.779773	0.760913
C	0.278543	0.719396	0.017605
C	-1.848475	1.565801	-0.278871
C	-1.116030	1.388924	-1.607337
C	-3.138905	0.778729	-0.197209
C	1.497864	1.209223	0.799655
C	0.317917	-0.805777	-0.104249
C	-3.864806	0.898121	1.135279
C	1.179839	-1.487686	-0.961510
C	-0.518093	-1.577377	0.697956
C	-5.158428	0.098967	1.150593
C	1.193060	-2.873038	-1.037763
C	-0.527100	-2.960255	0.644277
C	1.682238	3.624651	0.199616
C	0.331774	-3.597243	-0.233210
C	0.995322	4.404580	1.980957
H	-2.048972	2.624396	-0.082972
H	-1.415971	0.462260	-2.112411
H	-1.264487	2.220880	-2.293917
H	-2.941488	-0.274453	-0.424230
H	-3.790097	1.145286	-0.998127
H	2.413755	0.980579	0.257218
H	1.552644	0.702073	1.760819
H	-4.078287	1.951055	1.340963
H	-3.217037	0.552486	1.945165
H	-1.188667	-1.089858	1.390628
H	-5.680166	0.200084	2.102996
H	-5.840202	0.429928	0.364782
H	-4.967616	-0.964135	0.992424
H	1.867882	-3.375128	-1.716708
H	-1.196489	-3.523493	1.278902
H	2.069165	3.473624	-0.794717
H	0.688419	5.108359	2.738610

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	1.732072
Cl2	C21	1.727216
O3	C9	1.431143
O3	C8	1.396986
O4	C8	1.395006
O4	C10	1.414988
N5	C12	1.439322
N5	N6	1.335231
N5	C20	1.332996
N6	C22	1.305915
N7	C20	1.310527
N7	C22	1.345616
C8	C13	1.530540
C8	C12	1.529142
C9	C11	1.513724
C9	C10	1.527280
C9	H23	1.095079
C10	H25	1.088845
C10	H24	1.097165
C11	C14	1.522075
C11	H27	1.095392
C11	H26	1.095310
C12	H28	1.088748
C12	H29	1.088135
C13	C16	1.392053
C13	C15	1.393846
C14	H31	1.093153
C14	H30	1.093869
C14	C17	1.520638
C15	C18	1.387512
C16	C19	1.383949
C16	H32	1.080342
C17	H35	1.091610
C17	H33	1.090645
C17	H34	1.091719
C18	H36	1.080947
C18	C21	1.383326
C19	H37	1.080772
C19	C21	1.383258
C20	H38	1.077599
C22	H39	1.078672

Solvation input


CPCM Dielectric	-0.02750392Eh
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	-1817.03553821	Eh
Nuclear Repulsion	2163.41053715	Eh
Electronic Energy	-3980.44607537	Eh
One Electron Energy	-6791.97596278	Eh
Two Electron Energy	2811.52988741	Eh
Potential Energy	-3628.98145690	Eh
Kinetic Energy	1811.94591869	Eh
Virial Ratio	2.00280892
Dispersion correction	-0.021805791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.93443	29.84149	-1.09293
y	17.99468	-19.17725	-1.18257
z	8.58788	-9.32612	-0.73824
μ [Debye]			4.50263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03553821	Eh
Final Single Point Energy	-1817.057344
CPCM Dielectric	-0.02750392	Eh
Nuclear Repulsion	2163.41053715	Eh
Dispersion correction	-0.021805791	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License