propiconazole_RR_CONF212_gas

Title:	propiconazole_RR_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434899
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_RR_CONF212_gas
Cl	0.521559	-1.300539	2.345361
Cl	1.416362	-5.378205	-0.964373
O	-0.783364	0.708027	0.638752
O	-0.040864	1.088553	-1.446227
N	1.311803	2.644865	0.461462
N	0.927846	3.145470	1.639468
N	0.924769	4.748100	0.070031
C	0.297466	0.513054	-0.215258
C	-1.764638	1.523354	0.015368
C	-1.432947	1.326416	-1.458583
C	-3.140578	1.066480	0.467445
C	1.555924	1.240519	0.288259
C	0.577411	-0.977958	-0.368295
C	-4.267657	2.046656	0.157767
C	0.684670	-1.848677	0.715538
C	0.759355	-1.514566	-1.638486
C	-4.561048	2.258806	-1.321774
C	0.942023	-3.199886	0.537580
C	1.016174	-2.859774	-1.840585
C	1.296981	3.615290	-0.466132
C	1.101642	-3.697835	-0.743404
C	0.709229	4.406231	1.359051
H	-1.613989	2.572454	0.307065
H	-1.978500	0.473127	-1.881492
H	-1.623534	2.204538	-2.074097
H	-3.096646	0.920998	1.548776
H	-3.359518	0.085718	0.033194
H	2.363095	1.099659	-0.432422
H	1.880511	0.835693	1.243965
H	-4.049103	3.009572	0.628172
H	-5.172794	1.678455	0.645918
H	0.693446	-0.863072	-2.498087
H	-5.457621	2.863983	-1.456857
H	-3.752540	2.779909	-1.835197
H	-4.727378	1.311148	-1.837035
H	1.015681	-3.854029	1.394592
H	1.146686	-3.248501	-2.840576
H	1.566818	3.450380	-1.497311
H	0.391835	5.109033	2.113335

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	1.727247
Cl2	C21	1.723810
O3	C9	1.419952
O3	C8	1.391237
O4	C8	1.400340
O4	C10	1.412312
N5	C12	1.435891
N5	N6	1.336311
N5	C20	1.342526
N6	C22	1.309941
N7	C20	1.307391
N7	C22	1.350890
C8	C12	1.538327
C8	C13	1.524764
C9	H23	1.099269
C9	C11	1.518657
C9	C10	1.523593
C10	H24	1.097535
C10	H25	1.089164
C11	H26	1.091958
C11	H27	1.094716
C11	C14	1.525435
C12	H29	1.087481
C12	H28	1.091214
C13	C15	1.394400
C13	C16	1.390840
C14	H30	1.093734
C14	H31	1.092308
C14	C17	1.523196
C15	C18	1.386963
C16	H32	1.080603
C16	C19	1.384335
C17	H34	1.090338
C17	H33	1.090105
C17	H35	1.091428
C18	C21	1.383601
C18	H36	1.080647
C19	C21	1.383278
C19	H37	1.080798
C20	H38	1.078581
C22	H39	1.078709

Total SCF energy

	Value	Units
Total Energy	-1817.01678659	Eh
Nuclear Repulsion	2163.60045305	Eh
Electronic Energy	-3980.61723964	Eh
One Electron Energy	-6792.39716825	Eh
Two Electron Energy	2811.77992860	Eh
Potential Energy	-3628.93216577	Eh
Kinetic Energy	1811.91537918	Eh
Virial Ratio	2.00281548
Dispersion correction	-0.021865730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.74029	26.17387	-0.56642
y	27.94319	-28.43891	-0.49571
z	-9.91606	8.96835	-0.94771
μ [Debye]			3.07623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01678659	Eh
Final Single Point Energy	-1817.03865232
Nuclear Repulsion	2163.60045305	Eh
Dispersion correction	-0.021865730	Eh

Report data

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