propiconazole_RR_CONF187_gas

Title:	propiconazole_RR_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207402
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_CONF187_gas
Cl	2.541084	-0.718219	-1.516257
Cl	0.576191	-5.456255	-0.084961
O	-1.128728	0.930253	0.526687
O	0.297136	1.168226	-1.172757
N	1.096662	2.585435	1.123989
N	1.923828	3.366445	0.423615
N	0.420959	4.611033	1.528498
C	0.149386	0.576813	0.072152
C	-1.920663	1.364863	-0.575419
C	-0.977729	1.175357	-1.765210
C	-3.210025	0.574180	-0.681712
C	1.180598	1.154976	1.046676
C	0.281887	-0.945905	0.008603
C	-4.111724	0.651896	0.547073
C	1.309325	-1.592333	-0.678601
C	-0.632762	-1.747990	0.684814
C	-4.606227	2.055337	0.870913
C	1.401649	-2.976451	-0.712501
C	-0.558302	-3.129626	0.669805
C	0.200558	3.345689	1.772981
C	0.462581	-3.737110	-0.039659
C	1.484966	4.568889	0.697086
H	-2.137797	2.428941	-0.430592
H	-1.180770	0.233248	-2.292442
H	-1.022611	1.990918	-2.486034
H	-2.968894	-0.472034	-0.894962
H	-3.756529	0.946591	-1.555561
H	2.191190	0.898010	0.737077
H	1.008793	0.721866	2.033242
H	-3.587469	0.238863	1.412658
H	-4.971300	-0.001467	0.379056
H	-1.432321	-1.278122	1.239579
H	-3.793225	2.725966	1.150459
H	-5.123001	2.501129	0.019277
H	-5.307219	2.038829	1.704988
H	2.202999	-3.451435	-1.260159
H	-1.286874	-3.723730	1.202925
H	-0.571947	2.939157	2.406296
H	1.951933	5.450696	0.287459

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	1.727129
Cl2	C21	1.723490
O3	C9	1.425021
O3	C8	1.401819
O4	C10	1.405821
O4	C8	1.386145
N5	C12	1.435004
N5	C20	1.342453
N5	N6	1.335928
N6	C22	1.308915
N7	C22	1.350975
N7	C20	1.307457
C8	C12	1.532112
C8	C13	1.529793
C9	C10	1.529915
C9	C11	1.516223
C9	H23	1.095620
C10	H24	1.098530
C10	H25	1.089377
C11	C14	1.526111
C11	H27	1.095887
C11	H26	1.094616
C12	H29	1.091061
C12	H28	1.087740
C13	C15	1.394900
C13	C16	1.391828
C14	C17	1.522843
C14	H30	1.093013
C14	H31	1.092696
C15	C18	1.387608
C16	C19	1.383722
C16	H32	1.080664
C17	H34	1.091361
C17	H33	1.090349
C17	H35	1.089653
C18	C21	1.383173
C18	H36	1.080602
C19	C21	1.383683
C19	H37	1.080738
C20	H38	1.078480
C22	H39	1.078627

Total SCF energy

	Value	Units
Total Energy	-1817.01731542	Eh
Nuclear Repulsion	2170.88463002	Eh
Electronic Energy	-3987.90194544	Eh
One Electron Energy	-6806.83394491	Eh
Two Electron Energy	2818.93199948	Eh
Potential Energy	-3628.94074254	Eh
Kinetic Energy	1811.92342712	Eh
Virial Ratio	2.00281132
Dispersion correction	-0.022238921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.14940	30.88124	-1.26816
y	21.95907	-22.97294	-1.01387
z	5.47933	-5.53436	-0.05504
μ [Debye]			4.12931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01731542	Eh
Final Single Point Energy	-1817.03955434
Nuclear Repulsion	2170.88463002	Eh
Dispersion correction	-0.022238921	Eh

Report data

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