propiconazole_RS_CONF52_gas

Title:	propiconazole_RS_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207010
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_CONF52_gas
Cl	-0.083481	-1.830534	-1.806156
Cl	4.715284	-0.031322	-0.357063
O	-1.884757	-1.154429	0.417744
O	-1.583334	0.685689	1.618505
N	-1.347404	2.218490	-0.840920
N	-0.409646	2.468633	-1.759680
N	-0.713921	4.258529	-0.444382
C	-1.282891	0.093243	0.382319
C	-1.700157	-1.644224	1.733294
C	-1.712993	-0.353573	2.571307
C	-2.789759	-2.638384	2.073277
C	-1.943171	0.916311	-0.725771
C	0.230433	0.012062	0.191239
C	-2.878923	-3.826554	1.118348
C	0.837245	-0.804574	-0.760368
C	1.061190	0.829692	0.950576
C	-1.595558	-4.638569	1.004965
C	2.212770	-0.826181	-0.930062
C	2.436057	0.832135	0.796001
C	-1.511653	3.296698	-0.058807
C	3.004602	-0.005928	-0.146259
C	-0.061081	3.701132	-1.486596
H	-0.716194	-2.125839	1.811896
H	-2.654047	-0.218481	3.112214
H	-0.892749	-0.330927	3.294702
H	-3.751914	-2.117591	2.101205
H	-2.603392	-2.998942	3.090605
H	-3.007723	1.013001	-0.507142
H	-1.831959	0.414810	-1.684729
H	-3.175851	-3.474080	0.128593
H	-3.688482	-4.474239	1.463590
H	0.620102	1.494210	1.680037
H	-1.235259	-4.961010	1.983954
H	-1.756866	-5.534817	0.406110
H	-0.797929	-4.073380	0.522291
H	2.657290	-1.472408	-1.673265
H	3.053838	1.482750	1.398489
H	-2.211703	3.329901	0.761061
H	0.689151	4.219632	-2.062404

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	1.730319
Cl2	C21	1.723809
O3	C9	1.415856
O3	C8	1.385707
O4	C10	1.415877
O4	C8	1.403358
N5	C12	1.436617
N5	C20	1.342092
N5	N6	1.336444
N6	C22	1.309628
N7	C22	1.350223
N7	C20	1.307732
C8	C12	1.530122
C8	C13	1.527498
C9	C10	1.538899
C9	C11	1.513663
C9	H23	1.098323
C10	H25	1.093898
C10	H24	1.093807
C11	C14	1.526954
C11	H27	1.095304
C11	H26	1.094417
C12	H28	1.091063
C12	H29	1.087875
C13	C15	1.393080
C13	C16	1.391139
C14	C17	1.522908
C14	H31	1.092737
C14	H30	1.091796
C15	C18	1.386121
C16	C19	1.383531
C16	H32	1.080859
C17	H33	1.091881
C17	H35	1.090241
C17	H34	1.089912
C18	C21	1.383532
C18	H36	1.080536
C19	C21	1.383274
C19	H37	1.080715
C20	H38	1.078590
C22	H39	1.078538

Total SCF energy

	Value	Units
Total Energy	-1817.01814307	Eh
Nuclear Repulsion	2210.95591745	Eh
Electronic Energy	-4027.97406051	Eh
One Electron Energy	-6887.26949310	Eh
Two Electron Energy	2859.29543258	Eh
Potential Energy	-3628.93605794	Eh
Kinetic Energy	1811.91791488	Eh
Virial Ratio	2.00281482
Dispersion correction	-0.023220032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.65581	24.83109	-0.82471
y	-14.93514	13.81530	-1.11984
z	17.38347	-16.20265	1.18082
μ [Debye]			4.63731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01814307	Eh
Final Single Point Energy	-1817.0413631
Nuclear Repulsion	2210.95591745	Eh
Dispersion correction	-0.023220032	Eh

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