propiconazole_RR_CONF218_water

Title:	propiconazole_RR_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434748
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_CONF218_water
Cl	1.996803	-0.763919	-1.991112
Cl	0.615987	-5.436572	0.159099
O	-0.821131	0.988471	1.068916
O	-0.074228	1.134942	-1.029567
N	1.456915	2.641832	0.793314
N	1.881397	3.394078	-0.226386
N	0.899539	4.670995	1.337793
C	0.223404	0.600323	0.220895
C	-1.938930	1.439571	0.296443
C	-1.485833	1.144317	-1.131205
C	-3.207052	0.740311	0.752836
C	1.522248	1.205537	0.760695
C	0.333277	-0.924062	0.177557
C	-4.495162	1.369761	0.229598
C	1.096929	-1.602488	-0.771724
C	-0.325284	-1.695666	1.130117
C	-4.702870	1.277016	-1.275915
C	1.188345	-2.986136	-0.786512
C	-0.250875	-3.078343	1.141197
C	0.865391	3.413947	1.706173
C	0.507102	-3.712613	0.173939
C	1.531224	4.594695	0.150484
H	-2.038727	2.520656	0.451341
H	-1.863464	0.177173	-1.485830
H	-1.770708	1.913149	-1.846658
H	-3.233500	0.772385	1.844939
H	-3.165068	-0.317145	0.470913
H	2.379613	0.916040	0.158276
H	1.692404	0.834770	1.771020
H	-4.536397	2.417712	0.540899
H	-5.330658	0.875571	0.730084
H	-0.918713	-1.210439	1.891080
H	-5.700300	1.623984	-1.548241
H	-3.994356	1.889872	-1.834409
H	-4.607085	0.248906	-1.630295
H	1.783721	-3.485171	-1.538071
H	-0.779560	-3.643762	1.895293
H	0.451304	3.029115	2.624070
H	1.744682	5.459099	-0.458579

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	1.732016
Cl2	C21	1.727458
O3	C9	1.431670
O3	C8	1.400304
O4	C8	1.392141
O4	C10	1.415290
N5	C12	1.438150
N5	C20	1.333932
N5	N6	1.336356
N6	C22	1.306190
N7	C20	1.310359
N7	C22	1.347052
C8	C13	1.528954
C8	C12	1.531229
C9	C10	1.526647
C9	H23	1.096676
C9	C11	1.518352
C10	H25	1.088177
C10	H24	1.097147
C11	H26	1.092894
C11	H27	1.095197
C11	C14	1.526176
C12	H28	1.087103
C12	H29	1.089577
C13	C15	1.394475
C13	C16	1.391562
C14	H30	1.093988
C14	C17	1.522601
C14	H31	1.092137
C15	C18	1.386743
C16	C19	1.384722
C16	H32	1.080124
C17	H34	1.090642
C17	H33	1.090603
C17	H35	1.091682
C18	H36	1.080902
C18	C21	1.383592
C19	C21	1.382901
C19	H37	1.080679
C20	H38	1.078007
C22	H39	1.078757

Solvation input


CPCM Dielectric	-0.02887289Eh
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	-1817.03421572	Eh
Nuclear Repulsion	2163.04282868	Eh
Electronic Energy	-3980.07704440	Eh
One Electron Energy	-6791.37434923	Eh
Two Electron Energy	2811.29730484	Eh
Potential Energy	-3628.96644437	Eh
Kinetic Energy	1811.93222865	Eh
Virial Ratio	2.00281577
Dispersion correction	-0.021922280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.44967	29.85534	-1.59433
y	21.57918	-22.89375	-1.31457
z	4.46803	-3.62270	0.84533
μ [Debye]			5.67486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03421572	Eh
Final Single Point Energy	-1817.056138
CPCM Dielectric	-0.02887289	Eh
Nuclear Repulsion	2163.04282868	Eh
Dispersion correction	-0.021922280	Eh

Report data

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