propiconazole_RS_CONF47_water

Title:	propiconazole_RS_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434527
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_CONF47_water
Cl	1.460920	1.734777	2.003509
Cl	4.611265	-0.194252	-1.833933
O	-1.673848	-0.937983	0.164329
O	-0.890519	-0.090605	2.081870
N	-1.391781	1.742149	-1.027410
N	-0.397317	2.511180	-1.481787
N	-1.502372	1.566384	-3.191004
C	-0.873552	0.082735	0.698621
C	-1.924980	-1.928303	1.167408
C	-0.995716	-1.488791	2.293112
C	-3.399501	-1.920238	1.539177
C	-1.521572	1.436222	0.374590
C	0.535487	-0.012003	0.113543
C	-3.807299	-3.068149	2.458950
C	1.617194	0.705172	0.620069
C	0.761422	-0.781313	-1.023461
C	-3.757190	-4.439169	1.798747
C	2.872556	0.650550	0.034835
C	2.002116	-0.850195	-1.634396
C	-2.028660	1.177922	-2.055628
C	3.050981	-0.129683	-1.093831
C	-0.509685	2.376389	-2.776112
H	-1.627888	-2.901266	0.769095
H	-1.396508	-1.659757	3.291517
H	-0.016418	-1.974186	2.225500
H	-3.992773	-1.969497	0.621326
H	-3.639703	-0.964703	2.015752
H	-1.055402	2.241753	0.936145
H	-2.576843	1.402470	0.644896
H	-4.825073	-2.879641	2.807097
H	-3.184750	-3.070202	3.358882
H	-0.052217	-1.346095	-1.454264
H	-4.097065	-5.214894	2.485630
H	-4.401002	-4.475632	0.918061
H	-2.750294	-4.712675	1.480326
H	3.694604	1.214929	0.452243
H	2.139841	-1.458036	-2.517391
H	-2.871329	0.516446	-1.935933
H	0.151544	2.891947	-3.454687

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	1.731593
Cl2	C21	1.728122
O3	C9	1.431771
O3	C8	1.402785
O4	C10	1.417961
O4	C8	1.394171
N5	N6	1.336722
N5	C12	1.440847
N5	C20	1.334616
N6	C22	1.306167
N7	C20	1.310328
N7	C22	1.346726
C8	C13	1.528621
C8	C12	1.535205
C9	C11	1.520687
C9	H23	1.092508
C9	C10	1.524438
C10	H25	1.095082
C10	H24	1.089347
C11	H27	1.094472
C11	H26	1.094006
C11	C14	1.526428
C12	H29	1.089863
C12	H28	1.086986
C13	C15	1.393197
C13	C16	1.391281
C14	C17	1.522522
C14	H31	1.094280
C14	H30	1.092065
C15	C18	1.386152
C16	C19	1.384669
C16	H32	1.080083
C17	H33	1.090446
C17	H35	1.090888
C17	H34	1.091527
C18	H36	1.080979
C18	C21	1.383650
C19	C21	1.382558
C19	H37	1.080796
C20	H38	1.077946
C22	H39	1.078651

Solvation input


CPCM Dielectric	-0.02655099Eh
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	-1817.03227972	Eh
Nuclear Repulsion	2191.64295546	Eh
Electronic Energy	-4008.67523518	Eh
One Electron Energy	-6848.97426143	Eh
Two Electron Energy	2840.29902625	Eh
Potential Energy	-3628.96363876	Eh
Kinetic Energy	1811.93135905	Eh
Virial Ratio	2.00281518
Dispersion correction	-0.022755075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.88292	35.51535	-1.36757
y	-24.77817	22.91101	-1.86717
z	11.43964	-9.95888	1.48076
μ [Debye]			6.98380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03227972	Eh
Final Single Point Energy	-1817.05503479
CPCM Dielectric	-0.02655099	Eh
Nuclear Repulsion	2191.64295546	Eh
Dispersion correction	-0.022755075	Eh

Report data

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