propiconazole_RR_CONF42_water

Title:	propiconazole_RR_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434734
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_CONF42_water
Cl	-0.018692	-0.918148	2.331971
Cl	0.103669	-5.181350	-0.853556
O	-0.614345	1.342997	0.489033
O	0.378857	1.414676	-1.519861
N	1.914236	2.651498	0.506855
N	1.517589	3.319535	1.593527
N	2.196654	4.745479	-0.000636
C	0.448978	0.825805	-0.246395
C	-1.626947	1.760762	-0.422463
C	-0.791391	2.216637	-1.609919
C	-2.619070	0.660580	-0.769710
C	1.784947	1.224520	0.394583
C	0.377748	-0.695363	-0.370189
C	-3.340606	0.066105	0.432032
C	0.152795	-1.532803	0.721323
C	0.551098	-1.301913	-1.610849
C	-4.245875	-1.091028	0.036665
C	0.062699	-2.909532	0.582031
C	0.475494	-2.674021	-1.777757
C	2.303388	3.513744	-0.433945
C	0.220537	-3.467395	-0.673663
C	1.710568	4.563044	1.242264
H	-2.150114	2.596131	0.047361
H	-1.279460	2.038709	-2.568950
H	-0.528130	3.276168	-1.544778
H	-2.123137	-0.135358	-1.334970
H	-3.353423	1.098565	-1.452512
H	2.596905	0.847950	-0.225560
H	1.902411	0.790892	1.383703
H	-3.930249	0.845449	0.924635
H	-2.614116	-0.281537	1.169392
H	0.740979	-0.689651	-2.480250
H	-4.984383	-0.786509	-0.707760
H	-3.667812	-1.912403	-0.392323
H	-4.788582	-1.486199	0.895953
H	-0.125457	-3.532827	1.445005
H	0.609512	-3.110575	-2.757522
H	2.676010	3.205404	-1.397434
H	1.497731	5.377842	1.916271

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	1.732454
Cl2	C21	1.727328
O3	C9	1.425032
O3	C8	1.392479
O4	C8	1.404778
O4	C10	1.421525
N5	C12	1.437215
N5	N6	1.335836
N5	C20	1.334171
N6	C22	1.306500
N7	C20	1.310084
N7	C22	1.346983
C8	C13	1.527858
C8	C12	1.534484
C9	C11	1.521607
C9	H23	1.091916
C9	C10	1.521850
C10	H25	1.093689
C10	H24	1.090693
C11	C14	1.522563
C11	H27	1.094223
C11	H26	1.094982
C12	H28	1.088879
C12	H29	1.086365
C13	C15	1.394026
C13	C16	1.391830
C14	H30	1.094401
C14	C17	1.521441
C14	H31	1.091944
C15	C18	1.386688
C16	C19	1.384288
C16	H32	1.080175
C17	H34	1.092174
C17	H33	1.091922
C17	H35	1.090443
C18	H36	1.081029
C18	C21	1.383073
C19	C21	1.383282
C19	H37	1.080962
C20	H38	1.078069
C22	H39	1.078648

Solvation input


CPCM Dielectric	-0.02865959Eh
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	-1817.03478130	Eh
Nuclear Repulsion	2204.76948616	Eh
Electronic Energy	-4021.80426746	Eh
One Electron Energy	-6875.00829180	Eh
Two Electron Energy	2853.20402434	Eh
Potential Energy	-3628.96872859	Eh
Kinetic Energy	1811.93394729	Eh
Virial Ratio	2.00281513
Dispersion correction	-0.023547165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.55377	17.95357	-0.60020
y	15.92098	-16.79008	-0.86911
z	-8.78857	7.14882	-1.63976
μ [Debye]			4.95773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0347813	Eh
Final Single Point Energy	-1817.05832846
CPCM Dielectric	-0.02865959	Eh
Nuclear Repulsion	2204.76948616	Eh
Dispersion correction	-0.023547165	Eh

Report data

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