propiconazole_RS_CONF1_gas

Title:	propiconazole_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434705
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_CONF1_gas
Cl	1.732490	2.339249	1.017175
Cl	5.674909	-0.883736	-0.538314
O	-0.941707	-1.115574	-0.125118
O	-0.615084	0.565610	1.306545
N	-2.158092	1.297537	-0.971275
N	-2.986438	0.663175	-1.806458
N	-4.147150	1.929171	-0.364732
C	-0.265523	0.092847	0.045011
C	-1.439387	-1.572775	1.128764
C	-0.822639	-0.574893	2.109615
C	-2.957859	-1.582100	1.140306
C	-0.739203	1.086089	-1.022076
C	1.243295	-0.122786	-0.079254
C	-3.580978	-2.418707	0.030788
C	2.187967	0.818181	0.328588
C	1.721940	-1.296955	-0.652691
C	-5.101015	-2.412261	0.100697
C	3.549182	0.588812	0.192648
C	3.074544	-1.546809	-0.803394
C	-2.868433	2.045320	-0.112947
C	3.983635	-0.597377	-0.371284
C	-4.165484	1.073387	-1.409276
H	-1.061305	-2.586340	1.301566
H	-1.487462	-0.306377	2.930523
H	0.122073	-0.941443	2.528726
H	-3.334557	-0.555416	1.084940
H	-3.277063	-1.971676	2.113690
H	-0.497865	0.697588	-2.009719
H	-0.223438	2.038188	-0.899294
H	-3.213469	-3.447939	0.096116
H	-3.258165	-2.031958	-0.936849
H	1.012534	-2.039162	-0.989768
H	-5.539342	-3.000740	-0.705261
H	-5.461920	-2.825709	1.044160
H	-5.491258	-1.396509	0.017842
H	4.259833	1.332235	0.524431
H	3.415163	-2.469851	-1.250635
H	-2.416856	2.647431	0.659501
H	-5.072682	0.748186	-1.894251

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	1.730682
Cl2	C21	1.723458
O3	C8	1.395152
O3	C9	1.424408
O4	C8	1.391821
O4	C10	1.410230
N5	N6	1.336452
N5	C20	1.341824
N5	C12	1.435457
N6	C22	1.310029
N7	C20	1.308435
N7	C22	1.350472
C8	C13	1.529206
C8	C12	1.532833
C9	H23	1.095500
C9	C11	1.518544
C9	C10	1.529122
C10	H25	1.096583
C10	H24	1.089945
C11	H27	1.095964
C11	C14	1.522898
C11	H26	1.095010
C12	H28	1.088401
C12	H29	1.089762
C13	C15	1.394331
C13	C16	1.391619
C14	C17	1.521657
C14	H31	1.090919
C14	H30	1.094828
C15	C18	1.387082
C16	C19	1.383718
C16	H32	1.080624
C17	H35	1.091287
C17	H34	1.091473
C17	H33	1.089957
C18	H36	1.080640
C18	C21	1.383406
C19	H37	1.080765
C19	C21	1.383686
C20	H38	1.078488
C22	H39	1.078872

Total SCF energy

	Value	Units
Total Energy	-1817.02033413	Eh
Nuclear Repulsion	2178.58838099	Eh
Electronic Energy	-3995.60871511	Eh
One Electron Energy	-6822.33407476	Eh
Two Electron Energy	2826.72535964	Eh
Potential Energy	-3628.93920141	Eh
Kinetic Energy	1811.91886728	Eh
Virial Ratio	2.00281551
Dispersion correction	-0.023377148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.65362	40.39470	0.74108
y	-17.20709	16.44928	-0.75782
z	2.63217	-2.09806	0.53411
μ [Debye]			3.01689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.02033413	Eh
Final Single Point Energy	-1817.04371127
Nuclear Repulsion	2178.58838099	Eh
Dispersion correction	-0.023377148	Eh

Report data

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