propiconazole_RS_CONF292_water

Title:	propiconazole_RS_CONF292_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434539
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_CONF292_water
Cl	0.653554	2.149874	1.188461
Cl	4.976909	0.102780	-1.120064
O	-1.198100	-1.865808	0.307589
O	-1.349932	0.083682	1.379138
N	-1.415613	1.401461	-1.322417
N	-2.071201	2.417479	-0.755883
N	-0.474559	3.183312	-2.135797
C	-0.896319	-0.498408	0.203497
C	-1.429595	-2.194188	1.682038
C	-1.113267	-0.879488	2.391566
C	-2.859502	-2.662696	1.877889
C	-1.692649	0.028492	-0.997219
C	0.607099	-0.315120	-0.025433
C	-3.231711	-3.879794	1.041492
C	1.342344	0.813590	0.334171
C	1.279718	-1.307075	-0.737959
C	-4.670138	-4.317386	1.272100
C	2.686726	0.941976	0.008483
C	2.614877	-1.200861	-1.082132
C	-0.465645	1.874292	-2.131900
C	3.309900	-0.066566	-0.700922
C	-1.471598	3.456645	-1.272918
H	-0.730665	-2.981910	1.976975
H	-1.770477	-0.670857	3.234599
H	-0.075612	-0.842986	2.740827
H	-3.546077	-1.836301	1.663223
H	-2.983742	-2.900942	2.938784
H	-2.758659	-0.075082	-0.799858
H	-1.452866	-0.579123	-1.868834
H	-2.554036	-4.705108	1.279770
H	-3.088245	-3.658988	-0.018534
H	0.745626	-2.195714	-1.043204
H	-5.372134	-3.527118	0.999536
H	-4.919359	-5.196548	0.676864
H	-4.848691	-4.567866	2.319408
H	3.232615	1.827043	0.303753
H	3.098056	-1.991015	-1.638982
H	0.182855	1.234957	-2.710540
H	-1.773323	4.462048	-1.025318

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	1.729132
Cl2	C21	1.727217
O3	C8	1.404169
O3	C9	1.431968
O4	C8	1.388065
O4	C10	1.417292
N5	C12	1.437897
N5	N6	1.335309
N5	C20	1.334643
N6	C22	1.306413
N7	C20	1.309056
N7	C22	1.346610
C8	C13	1.531754
C8	C12	1.534107
C9	C11	1.517396
C9	H23	1.093616
C9	C10	1.527066
C10	H25	1.095465
C10	H24	1.089108
C11	H27	1.094392
C11	C14	1.522967
C11	H26	1.095626
C12	H28	1.089062
C12	H29	1.089222
C13	C15	1.394233
C13	C16	1.394304
C14	C17	1.521098
C14	H31	1.092242
C14	H30	1.094149
C15	C18	1.389215
C16	C19	1.382890
C16	H32	1.080790
C17	H35	1.091547
C17	H33	1.091610
C17	H34	1.090570
C18	C21	1.381578
C18	H36	1.080982
C19	H37	1.080688
C19	C21	1.383836
C20	H38	1.078947
C22	H39	1.078508

Solvation input


CPCM Dielectric	-0.03115425Eh
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	-1817.03240769	Eh
Nuclear Repulsion	2195.45542189	Eh
Electronic Energy	-4012.48782958	Eh
One Electron Energy	-6856.67804063	Eh
Two Electron Energy	2844.19021104	Eh
Potential Energy	-3628.97306097	Eh
Kinetic Energy	1811.94065328	Eh
Virial Ratio	2.00281011
Dispersion correction	-0.022562392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.56266	34.33644	-0.22622
y	-29.41119	26.63763	-2.77356
z	8.30796	-7.80495	0.50301
μ [Debye]			7.18787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03240769	Eh
Final Single Point Energy	-1817.05497008
CPCM Dielectric	-0.03115425	Eh
Nuclear Repulsion	2195.45542189	Eh
Dispersion correction	-0.022562392	Eh

Report data

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