propiconazole_RS_CONF66_water

Title:	propiconazole_RS_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434523
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_CONF66_water
Cl	0.490651	-1.317108	-2.317341
Cl	4.775967	0.667875	0.147846
O	-1.656776	-1.363813	-0.285025
O	-1.758388	0.209059	1.277018
N	-1.284064	2.212495	-0.877989
N	-0.260765	2.613469	-1.637923
N	-0.696714	4.131180	-0.043488
C	-1.224611	-0.073922	0.016029
C	-1.772507	-2.096323	0.935876
C	-1.690137	-1.002784	2.014303
C	-3.079457	-2.867759	0.930162
C	-1.839540	0.889441	-1.003846
C	0.299527	0.047502	0.043587
C	-3.237038	-3.803842	2.125968
C	1.127260	-0.462126	-0.953360
C	0.907875	0.773413	1.063682
C	-2.255282	-4.967283	2.137841
C	2.502318	-0.284197	-0.926549
C	2.276384	0.973377	1.114237
C	-1.518955	3.117727	0.073312
C	3.064158	0.434276	0.113603
C	0.049582	3.763615	-1.102172
H	-0.922388	-2.779901	1.021091
H	-2.526144	-1.021143	2.713916
H	-0.761485	-1.067871	2.587827
H	-3.144826	-3.452835	0.008061
H	-3.907631	-2.152891	0.912512
H	-2.918654	0.931830	-0.857403
H	-1.650476	0.543963	-2.017075
H	-4.255219	-4.198264	2.114288
H	-3.150215	-3.239746	3.059586
H	0.301615	1.205337	1.847431
H	-1.220859	-4.638803	2.246224
H	-2.464351	-5.643854	2.967103
H	-2.321142	-5.547420	1.215589
H	3.121190	-0.695672	-1.711439
H	2.712308	1.542733	1.922763
H	-2.301096	3.012232	0.807748
H	0.847761	4.371272	-1.498291

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	1.731101
Cl2	C21	1.728014
O3	C9	1.428483
O3	C8	1.393276
O4	C10	1.420145
O4	C8	1.398245
N5	N6	1.336196
N5	C20	1.334014
N5	C12	1.440439
N6	C22	1.306208
N7	C22	1.346430
N7	C20	1.310271
C8	C13	1.529215
C8	C12	1.531780
C9	C10	1.538056
C9	C11	1.517651
C9	H23	1.094186
C10	H24	1.090277
C10	H25	1.093417
C11	H27	1.094175
C11	H26	1.094010
C11	C14	1.526773
C12	H28	1.089830
C12	H29	1.087076
C13	C15	1.392396
C13	C16	1.391987
C14	H30	1.091970
C14	H31	1.094251
C14	C17	1.522360
C15	C18	1.386781
C16	C19	1.383965
C16	H32	1.080913
C17	H34	1.090474
C17	H35	1.091533
C17	H33	1.090723
C18	C21	1.383396
C18	H36	1.080910
C19	C21	1.382927
C19	H37	1.080699
C20	H38	1.078086
C22	H39	1.078539

Solvation input


CPCM Dielectric	-0.02696328Eh
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	-1817.03284849	Eh
Nuclear Repulsion	2194.17205604	Eh
Electronic Energy	-4011.20490453	Eh
One Electron Energy	-6854.04376470	Eh
Two Electron Energy	2842.83886017	Eh
Potential Energy	-3628.96676904	Eh
Kinetic Energy	1811.93392055	Eh
Virial Ratio	2.00281408
Dispersion correction	-0.022620528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.14249	28.80661	-1.33588
y	-20.28987	18.65100	-1.63887
z	19.19404	-17.65538	1.53866
μ [Debye]			6.64667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03284849	Eh
Final Single Point Energy	-1817.05546902
CPCM Dielectric	-0.02696328	Eh
Nuclear Repulsion	2194.17205604	Eh
Dispersion correction	-0.022620528	Eh

Report data

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