propiconazole_RS_CONF55_gas

Title:	propiconazole_RS_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207008
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF55_gas
Cl	0.387285	-1.319924	-2.365313
Cl	4.765875	0.312169	0.190453
O	-1.764552	-1.265687	-0.333297
O	-1.791206	0.309450	1.230866
N	-1.305770	2.311339	-0.832100
N	-0.269689	2.769270	-1.541645
N	-0.854112	4.251383	0.035472
C	-1.266977	-0.006819	-0.032045
C	-1.750492	-1.999114	0.877926
C	-1.992507	-0.903852	1.931018
C	-2.808817	-3.082241	0.831148
C	-1.824046	0.989482	-1.051581
C	0.259676	0.029144	0.008984
C	-2.856941	-3.940239	2.093759
C	1.061894	-0.521766	-0.988028
C	0.902802	0.690339	1.050237
C	-1.605421	-4.776269	2.330919
C	2.444809	-0.442972	-0.935200
C	2.280966	0.788787	1.122589
C	-1.636449	3.206358	0.111558
C	3.045566	0.211997	0.124838
C	-0.035196	3.933406	-0.989979
H	-0.757167	-2.444274	1.020751
H	-3.015870	-0.918826	2.317381
H	-1.304887	-0.989717	2.777044
H	-2.621573	-3.721595	-0.035802
H	-3.782041	-2.609958	0.668679
H	-2.912452	0.999111	-0.977163
H	-1.550477	0.690408	-2.060855
H	-3.719729	-4.605466	2.018668
H	-3.050952	-3.311930	2.968993
H	0.308899	1.154349	1.824708
H	-0.724658	-4.162892	2.524164
H	-1.732695	-5.433580	3.190690
H	-1.382384	-5.404779	1.467370
H	3.043211	-0.882271	-1.720311
H	2.750553	1.312937	1.942664
H	-2.440599	3.053822	0.813818
H	0.752717	4.580208	-1.341948

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	1.728892
Cl2	C21	1.724472
O3	C9	1.416042
O3	C8	1.386752
O4	C10	1.415216
O4	C8	1.403491
N5	C12	1.436693
N5	C20	1.341975
N5	N6	1.336645
N6	C22	1.309403
N7	C22	1.350290
N7	C20	1.307638
C8	C12	1.530489
C8	C13	1.527628
C9	C10	1.538562
C9	C11	1.515059
C9	H23	1.097844
C10	H24	1.093971
C10	H25	1.093597
C11	C14	1.527306
C11	H27	1.093898
C11	H26	1.093360
C12	H28	1.090990
C12	H29	1.087621
C13	C15	1.393230
C13	C16	1.391042
C14	C17	1.523645
C14	H31	1.094736
C14	H30	1.092048
C15	C18	1.386165
C16	C19	1.383569
C16	H32	1.080662
C17	H35	1.091094
C17	H33	1.090559
C17	H34	1.089708
C18	C21	1.383320
C18	H36	1.080494
C19	C21	1.383043
C19	H37	1.080633
C20	H38	1.078468
C22	H39	1.078444

Total SCF energy

	Value	Units
Total Energy	-1817.01738482	Eh
Nuclear Repulsion	2191.15360127	Eh
Electronic Energy	-4008.17098609	Eh
One Electron Energy	-6847.62622510	Eh
Two Electron Energy	2839.45523901	Eh
Potential Energy	-3628.93814595	Eh
Kinetic Energy	1811.92076113	Eh
Virial Ratio	2.00281283
Dispersion correction	-0.022440987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.75471	26.79747	-0.95724
y	-19.39051	17.93249	-1.45802
z	19.24481	-18.31196	0.93285
μ [Debye]			5.02760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01738482	Eh
Final Single Point Energy	-1817.03982581
Nuclear Repulsion	2191.15360127	Eh
Dispersion correction	-0.022440987	Eh

Report data

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