propiconazole_RR_CONF24_gas

Title:	propiconazole_RR_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207387
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF24_gas
Cl	-0.735365	-0.471405	2.311391
Cl	1.915722	-4.080083	-0.570533
O	-1.813223	1.445237	0.307645
O	-0.600162	1.995189	-1.468047
N	1.740290	2.189503	0.517256
N	2.372075	2.632623	-0.572648
N	3.777415	1.461836	0.726428
C	-0.510601	1.448001	-0.189727
C	-2.709877	1.281199	-0.781501
C	-1.824373	1.553566	-2.011314
C	-3.352923	-0.094224	-0.801256
C	0.329390	2.376636	0.699097
C	0.089685	0.041640	-0.247219
C	-4.210054	-0.394660	0.420715
C	0.012014	-0.872420	0.800900
C	0.799830	-0.349832	-1.378214
C	-4.826756	-1.784408	0.363525
C	0.565668	-2.140101	0.707977
C	1.366317	-1.606681	-1.494397
C	2.592043	1.482571	1.276175
C	1.233124	-2.502408	-0.448523
C	3.588894	2.176238	-0.403265
H	-3.486334	2.045980	-0.673846
H	-1.691551	0.644191	-2.611118
H	-2.216674	2.336761	-2.660273
H	-2.574109	-0.856989	-0.908392
H	-3.969606	-0.161584	-1.705315
H	0.093320	2.178415	1.743257
H	0.069207	3.411686	0.479112
H	-5.002042	0.355988	0.505244
H	-3.601859	-0.301209	1.322000
H	0.920005	0.355040	-2.188745
H	-5.438959	-1.984244	1.242784
H	-5.463236	-1.904982	-0.514806
H	-4.056096	-2.555517	0.318634
H	0.482408	-2.831581	1.534244
H	1.910581	-1.881657	-2.386536
H	2.304285	1.014624	2.205660
H	4.373340	2.372824	-1.117141

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	1.732331
Cl2	C21	1.723335
O3	C9	1.420259
O3	C8	1.394350
O4	C10	1.410270
O4	C8	1.393391
N5	C12	1.434825
N5	C20	1.342086
N5	N6	1.335439
N6	C22	1.310582
N7	C22	1.349858
N7	C20	1.306812
C8	C12	1.535564
C8	C13	1.530196
C9	C10	1.539721
C9	C11	1.518449
C9	H23	1.095155
C10	H24	1.097438
C10	H25	1.090157
C11	C14	1.522547
C11	H27	1.096430
C11	H26	1.095372
C12	H29	1.089687
C12	H28	1.088711
C13	C15	1.392872
C13	C16	1.391656
C14	C17	1.521510
C14	H30	1.094469
C14	H31	1.091306
C15	C18	1.386428
C16	C19	1.383501
C16	H32	1.080855
C17	H34	1.091380
C17	H35	1.091119
C17	H33	1.089873
C18	C21	1.383566
C18	H36	1.080645
C19	C21	1.383445
C19	H37	1.080623
C20	H38	1.079686
C22	H39	1.078712

Total SCF energy

	Value	Units
Total Energy	-1817.01635708	Eh
Nuclear Repulsion	2233.09662611	Eh
Electronic Energy	-4050.11298319	Eh
One Electron Energy	-6931.39460100	Eh
Two Electron Energy	2881.28161781	Eh
Potential Energy	-3628.94023040	Eh
Kinetic Energy	1811.92387332	Eh
Virial Ratio	2.00281054
Dispersion correction	-0.024066904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.38151	25.84471	-1.53680
y	8.63065	-8.65609	-0.02544
z	-7.63320	7.26556	-0.36764
μ [Debye]			4.01697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01635708	Eh
Nuclear Repulsion	2233.09662611	Eh
Dispersion correction	-0.024066904	Eh

Report data

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