propiconazole_RS_CONF13_gas

Title:	propiconazole_RS_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207077
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_RS_CONF13_gas
Cl	1.053814	-0.889053	-2.209197
Cl	5.818611	-0.197437	0.068902
O	-0.851298	-0.809654	0.019723
O	-0.566651	0.608494	1.723361
N	-2.077796	1.729361	-0.403263
N	-2.872943	1.251638	-1.365010
N	-4.092615	2.222721	0.247130
C	-0.194544	0.355512	0.401960
C	-1.394804	-1.465569	1.156360
C	-0.833764	-0.644913	2.318137
C	-2.912358	-1.488027	1.102780
C	-0.654922	1.545713	-0.448772
C	1.321521	0.197122	0.284597
C	-3.475693	-2.130737	-0.157509
C	1.948055	-0.354137	-0.832630
C	2.139483	0.647515	1.316198
C	-4.996872	-2.159056	-0.147164
C	3.328087	-0.477754	-0.902511
C	3.517938	0.534979	1.269176
C	-2.823681	2.302585	0.554063
C	4.104519	-0.037172	0.154249
C	-4.068723	1.569812	-0.935117
H	-1.011903	-2.491612	1.176384
H	-1.548298	-0.498646	3.128635
H	0.079695	-1.089332	2.730535
H	-3.303283	-0.470198	1.205975
H	-3.264888	-2.038961	1.982430
H	-0.372342	1.399720	-1.488865
H	-0.158807	2.448802	-0.089365
H	-3.088448	-3.150056	-0.254840
H	-3.124572	-1.579714	-1.031043
H	1.684719	1.098621	2.187147
H	-5.392876	-2.605107	-1.059432
H	-5.382654	-2.735639	0.695549
H	-5.406772	-1.150723	-0.067881
H	3.788312	-0.913646	-1.777751
H	4.125984	0.888349	2.089753
H	-2.404203	2.759956	1.436064
H	-4.957202	1.330385	-1.497934

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	1.726482
Cl2	C21	1.723682
O3	C9	1.420411
O3	C8	1.391058
O4	C10	1.412847
O4	C8	1.395910
N5	C12	1.435398
N5	C20	1.342164
N5	N6	1.336202
N6	C22	1.309936
N7	C22	1.350766
N7	C20	1.307968
C8	C12	1.533712
C8	C13	1.528828
C9	C10	1.529042
C9	C11	1.518666
C9	H23	1.095344
C10	H25	1.096352
C10	H24	1.090349
C11	C14	1.522745
C11	H27	1.096171
C11	H26	1.095193
C12	H29	1.091271
C12	H28	1.087639
C13	C15	1.394499
C13	C16	1.391444
C14	C17	1.521478
C14	H30	1.094734
C14	H31	1.090859
C15	C18	1.387319
C16	C19	1.383840
C16	H32	1.081138
C17	H34	1.091531
C17	H35	1.091347
C17	H33	1.089960
C18	C21	1.383366
C18	H36	1.080673
C19	C21	1.383653
C19	H37	1.080711
C20	H38	1.078460
C22	H39	1.078649

Total SCF energy

	Value	Units
Total Energy	-1817.01921655	Eh
Nuclear Repulsion	2185.51687424	Eh
Electronic Energy	-4002.53609079	Eh
One Electron Energy	-6836.33504997	Eh
Two Electron Energy	2833.79895918	Eh
Potential Energy	-3628.93696403	Eh
Kinetic Energy	1811.91774748	Eh
Virial Ratio	2.00281551
Dispersion correction	-0.023350458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.36178	38.14796	0.78618
y	-6.88720	6.61891	-0.26829
z	11.60633	-10.55859	1.04774
μ [Debye]			3.39863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01921655	Eh
Final Single Point Energy	-1817.04256701
Nuclear Repulsion	2185.51687424	Eh
Dispersion correction	-0.023350458	Eh

Report data

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