propiconazole_RR_CONF117_gas

Title:	propiconazole_RR_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207446
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_RR_CONF117_gas
Cl	-0.082612	-1.313704	2.094709
Cl	1.369960	-5.324222	-1.096334
O	-0.815304	0.838957	0.257594
O	0.370233	1.227804	-1.611154
N	1.365873	2.632600	0.624044
N	0.768007	3.102378	1.723127
N	1.185497	4.772516	0.284862
C	0.407243	0.596999	-0.360595
C	-1.608376	1.696716	-0.546788
C	-0.979040	1.510126	-1.918550
C	-3.065084	1.298930	-0.453583
C	1.567793	1.224412	0.427346
C	0.631297	-0.904051	-0.512769
C	-3.644083	1.430974	0.950092
C	0.432753	-1.815160	0.523992
C	1.084102	-1.408563	-1.727409
C	-5.117670	1.056284	1.002251
C	0.657178	-3.172729	0.348988
C	1.314818	-2.758881	-1.925445
C	1.601128	3.643587	-0.227331
C	1.094149	-3.636402	-0.878999
C	0.683131	4.386218	1.478127
H	-1.486995	2.735396	-0.208562
H	-1.444563	0.679986	-2.465579
H	-1.016997	2.405204	-2.539097
H	-3.180656	0.269952	-0.809561
H	-3.633096	1.932899	-1.143529
H	2.499814	1.063911	-0.117098
H	1.663509	0.760125	1.406344
H	-3.511832	2.458221	1.301829
H	-3.076987	0.799349	1.636467
H	1.257186	-0.726475	-2.547657
H	-5.516868	1.156382	2.011324
H	-5.715959	1.692414	0.347551
H	-5.274873	0.022913	0.688854
H	0.491036	-3.858317	1.167599
H	1.661704	-3.120815	-2.882826
H	2.075321	3.509304	-1.186709
H	0.250951	5.072501	2.189390

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	1.727487
Cl2	C21	1.723961
O3	C9	1.418360
O3	C8	1.391159
O4	C10	1.412351
O4	C8	1.401136
N5	C12	1.436125
N5	C20	1.342490
N5	N6	1.336457
N6	C22	1.309761
N7	C22	1.351103
N7	C20	1.307506
C8	C12	1.536676
C8	C13	1.525290
C9	C10	1.520727
C9	C11	1.512917
C9	H23	1.099084
C10	H24	1.097764
C10	H25	1.089809
C11	C14	1.524132
C11	H27	1.095710
C11	H26	1.094931
C12	H28	1.091258
C12	H29	1.087732
C13	C15	1.394422
C13	C16	1.391012
C14	C17	1.521372
C14	H30	1.093822
C14	H31	1.091631
C15	C18	1.387078
C16	C19	1.384127
C16	H32	1.080745
C17	H34	1.091441
C17	H35	1.091231
C17	H33	1.089774
C18	C21	1.383434
C18	H36	1.080629
C19	C21	1.383397
C19	H37	1.080696
C20	H38	1.078563
C22	H39	1.078730

Total SCF energy

	Value	Units
Total Energy	-1817.01956749	Eh
Nuclear Repulsion	2167.99447399	Eh
Electronic Energy	-3985.01404148	Eh
One Electron Energy	-6801.26100243	Eh
Two Electron Energy	2816.24696095	Eh
Potential Energy	-3628.93700348	Eh
Kinetic Energy	1811.91743600	Eh
Virial Ratio	2.00281587
Dispersion correction	-0.021675550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.25340	23.98920	-0.26420
y	24.82006	-25.32233	-0.50227
z	-4.36189	3.31735	-1.04454
μ [Debye]			3.02159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01956749	Eh
Final Single Point Energy	-1817.04124304
Nuclear Repulsion	2167.99447399	Eh
Dispersion correction	-0.021675550	Eh

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