propiconazole_RS_CONF118_water

Title:	propiconazole_RS_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434574
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_CONF118_water
Cl	0.775668	-1.973390	-1.474019
Cl	5.048457	1.092827	-0.641129
O	-0.971487	-1.484889	0.830733
O	-1.098866	0.559976	1.728767
N	-1.464689	1.720990	-0.896051
N	-2.199725	2.641576	-0.266608
N	-0.670979	3.624483	-1.583996
C	-0.735249	-0.130841	0.572169
C	-1.900281	-1.604725	1.912856
C	-2.181377	-0.152876	2.298719
C	-3.137278	-2.375827	1.505618
C	-1.607034	0.314717	-0.624093
C	0.732430	0.125070	0.285024
C	-2.858870	-3.810439	1.078273
C	1.468734	-0.633936	-0.623718
C	1.377129	1.203622	0.884736
C	-4.130159	-4.551158	0.694425
C	2.795033	-0.346290	-0.910363
C	2.698365	1.514322	0.613692
C	-0.555068	2.322427	-1.664710
C	3.398553	0.729273	-0.284323
C	-1.691536	3.758481	-0.715973
H	-1.391230	-2.128153	2.728977
H	-3.141153	0.196809	1.900990
H	-2.179031	0.010757	3.375024
H	-3.654357	-1.839927	0.702141
H	-3.819464	-2.375245	2.362286
H	-2.660270	0.111163	-0.432008
H	-1.336780	-0.241160	-1.520284
H	-2.355944	-4.340702	1.892349
H	-2.165896	-3.813930	0.233516
H	0.842480	1.829058	1.584378
H	-4.836849	-4.585709	1.525614
H	-4.633403	-4.065998	-0.143990
H	-3.918743	-5.579427	0.399243
H	3.343602	-0.954597	-1.615631
H	3.166074	2.360031	1.097433
H	0.150734	1.781029	-2.275275
H	-2.078194	4.716869	-0.407455

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	1.731326
Cl2	C21	1.726750
O3	C8	1.398610
O3	C9	1.431087
O4	C8	1.395408
O4	C10	1.415921
N5	C20	1.334156
N5	N6	1.335648
N5	C12	1.439384
N6	C22	1.306775
N7	C20	1.309695
N7	C22	1.346461
C8	C13	1.517242
C8	C12	1.545825
C9	C10	1.528323
C9	C11	1.513474
C9	H23	1.095063
C10	H25	1.088675
C10	H24	1.096192
C11	H26	1.095507
C11	C14	1.522579
C11	H27	1.095106
C12	H28	1.089788
C12	H29	1.088667
C13	C15	1.394290
C13	C16	1.392324
C14	H30	1.093999
C14	H31	1.092630
C14	C17	1.520585
C15	C18	1.387074
C16	C19	1.384075
C16	H32	1.080055
C17	H35	1.090489
C17	H34	1.091593
C17	H33	1.091549
C18	H36	1.080911
C18	C21	1.383112
C19	C21	1.383111
C19	H37	1.080732
C20	H38	1.078915
C22	H39	1.078515

Solvation input


CPCM Dielectric	-0.02734617Eh
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	-1817.03304897	Eh
Nuclear Repulsion	2176.24090548	Eh
Electronic Energy	-3993.27395444	Eh
One Electron Energy	-6817.97734210	Eh
Two Electron Energy	2824.70338766	Eh
Potential Energy	-3628.96886591	Eh
Kinetic Energy	1811.93581694	Eh
Virial Ratio	2.00281314
Dispersion correction	-0.022004785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.86696	35.80834	-1.05861
y	-16.65745	15.21414	-1.44331
z	13.59058	-12.75087	0.83971
μ [Debye]			5.02538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03304897	Eh
Final Single Point Energy	-1817.05505375
CPCM Dielectric	-0.02734617	Eh
Nuclear Repulsion	2176.24090548	Eh
Dispersion correction	-0.022004785	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License