propiconazole_RR_CONF130_gas

Title:	propiconazole_RR_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207437
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_CONF130_gas
Cl	-0.103419	-0.938179	2.323331
Cl	0.396396	-5.293469	-0.702778
O	-0.624663	1.227515	0.407932
O	0.432145	1.291588	-1.565001
N	1.813221	2.645000	0.502164
N	2.432955	3.411417	-0.400108
N	1.394255	4.683351	1.127564
C	0.484367	0.739253	-0.289435
C	-1.517677	1.875183	-0.488449
C	-0.921895	1.550906	-1.855866
C	-2.950648	1.413997	-0.277821
C	1.780044	1.216021	0.379349
C	0.456251	-0.787208	-0.350798
C	-3.160618	-0.095520	-0.233100
C	0.197447	-1.598959	0.751878
C	0.727320	-1.424111	-1.557878
C	-4.634397	-0.459160	-0.119580
C	0.175832	-2.981787	0.650622
C	0.713035	-2.802171	-1.685191
C	1.191863	3.421457	1.403620
C	0.429278	-3.575084	-0.573368
C	2.159141	4.622222	0.015906
H	-1.460579	2.955812	-0.309289
H	-1.404198	0.683386	-2.323327
H	-0.973623	2.389165	-2.550002
H	-3.556929	1.854229	-1.077942
H	-3.329306	1.852066	0.649730
H	2.637614	0.907124	-0.216041
H	1.875494	0.765910	1.367066
H	-2.617156	-0.510693	0.616737
H	-2.742202	-0.573727	-1.123031
H	0.953905	-0.823207	-2.427479
H	-4.771418	-1.538843	-0.064787
H	-5.082296	-0.026235	0.776361
H	-5.203881	-0.097945	-0.977529
H	-0.035159	-3.586099	1.521325
H	0.922036	-3.266207	-2.638653
H	0.620801	3.025362	2.228580
H	2.528884	5.496263	-0.497098

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	1.731073
Cl2	C21	1.723565
O3	C9	1.421424
O3	C8	1.398094
O4	C10	1.408997
O4	C8	1.390996
N5	C12	1.434631
N5	C20	1.342235
N5	N6	1.336248
N6	C22	1.309233
N7	C22	1.350767
N7	C20	1.307496
C8	C12	1.534066
C8	C13	1.527953
C9	C10	1.526414
C9	C11	1.520021
C9	H23	1.096867
C10	H24	1.097145
C10	H25	1.089577
C11	C14	1.524706
C11	H26	1.096164
C11	H27	1.093452
C12	H29	1.089631
C12	H28	1.088730
C13	C15	1.393490
C13	C16	1.391462
C14	C17	1.522217
C14	H31	1.093495
C14	H30	1.090845
C15	C18	1.386699
C16	C19	1.384002
C16	H32	1.081033
C17	H35	1.091268
C17	H34	1.091214
C17	H33	1.089721
C18	C21	1.383614
C18	H36	1.080664
C19	C21	1.383497
C19	H37	1.080787
C20	H38	1.078685
C22	H39	1.078810

Total SCF energy

	Value	Units
Total Energy	-1817.01770142	Eh
Nuclear Repulsion	2193.63590413	Eh
Electronic Energy	-4010.65360555	Eh
One Electron Energy	-6852.29756302	Eh
Two Electron Energy	2841.64395747	Eh
Potential Energy	-3628.93819089	Eh
Kinetic Energy	1811.92048946	Eh
Virial Ratio	2.00281315
Dispersion correction	-0.023109025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.89866	20.06214	-0.83652
y	17.66004	-18.53340	-0.87336
z	-8.72741	8.16906	-0.55835
μ [Debye]			3.38573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01770142	Eh
Final Single Point Energy	-1817.04081045
Nuclear Repulsion	2193.63590413	Eh
Dispersion correction	-0.023109025	Eh

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