propiconazole_RS_CONF67_gas

Title:	propiconazole_RS_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207004
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_CONF67_gas
Cl	1.879548	2.419930	0.808703
Cl	5.509392	-1.256268	-0.489418
O	-1.111466	-0.849843	-0.071142
O	-0.560915	0.843356	1.302722
N	-2.114891	1.540294	-1.056326
N	-2.600751	2.560764	-0.343080
N	-4.274586	1.352327	-1.221707
C	-0.309354	0.286818	0.048279
C	-1.634998	-1.192054	1.206039
C	-1.625929	0.154008	1.914576
C	-3.003865	-1.819474	1.062180
C	-0.710729	1.243346	-1.089859
C	1.168878	-0.069381	-0.069979
C	-3.010792	-3.128202	0.282053
C	2.196857	0.816158	0.251732
C	1.533758	-1.325765	-0.542412
C	-4.402478	-3.738129	0.200431
C	3.530339	0.456053	0.124476
C	2.857412	-1.707480	-0.676739
C	-3.128705	0.825923	-1.568017
C	3.851830	-0.807816	-0.336957
C	-3.895872	2.411390	-0.472893
H	-0.950493	-1.893502	1.704578
H	-2.573354	0.689128	1.778321
H	-1.427065	0.068925	2.983766
H	-3.683332	-1.099756	0.594161
H	-3.393261	-1.997480	2.070524
H	-0.470256	0.779767	-2.047992
H	-0.160124	2.178532	-1.018459
H	-2.323637	-3.838437	0.752076
H	-2.627985	-2.955373	-0.726351
H	0.759570	-2.031295	-0.808547
H	-5.101862	-3.060995	-0.291993
H	-4.396490	-4.671594	-0.361982
H	-4.800503	-3.954775	1.193061
H	4.307696	1.159934	0.385262
H	3.109409	-2.693321	-1.040879
H	-2.982952	-0.051655	-2.178082
H	-4.595027	3.095094	-0.017551

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	1.727132
Cl2	C21	1.723910
O3	C9	1.422106
O3	C8	1.396296
O4	C10	1.408482
O4	C8	1.395222
N5	C12	1.435609
N5	C20	1.341631
N5	N6	1.336465
N6	C22	1.310154
N7	C22	1.351207
N7	C20	1.307698
C8	C12	1.539937
C8	C13	1.525134
C9	C10	1.521180
C9	C11	1.512663
C9	H23	1.099599
C10	H24	1.096601
C10	H25	1.090850
C11	C14	1.523619
C11	H27	1.095478
C11	H26	1.094857
C12	H28	1.091216
C12	H29	1.087583
C13	C15	1.394424
C13	C16	1.390982
C14	C17	1.521665
C14	H30	1.094321
C14	H31	1.092378
C15	C18	1.387099
C16	C19	1.384128
C16	H32	1.080725
C17	H35	1.091180
C17	H33	1.090931
C17	H34	1.089817
C18	C21	1.383344
C18	H36	1.080621
C19	C21	1.383371
C19	H37	1.080733
C20	H38	1.078687
C22	H39	1.078705

Total SCF energy

	Value	Units
Total Energy	-1817.01907251	Eh
Nuclear Repulsion	2161.08958502	Eh
Electronic Energy	-3978.10865753	Eh
One Electron Energy	-6787.35639294	Eh
Two Electron Energy	2809.24773541	Eh
Potential Energy	-3628.93703759	Eh
Kinetic Energy	1811.91796508	Eh
Virial Ratio	2.00281531
Dispersion correction	-0.022147360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.31287	39.49835	0.18548
y	-20.78383	19.57388	-1.20995
z	2.31090	-2.22903	0.08186
μ [Debye]			3.11833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01907251	Eh
Final Single Point Energy	-1817.04121987
Nuclear Repulsion	2161.08958502	Eh
Dispersion correction	-0.022147360	Eh

Report data

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