propiconazole_RS_CONF192_gas

Title:	propiconazole_RS_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434688
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF192_gas
Cl	1.724084	2.298507	0.852046
Cl	5.352601	-1.428210	-0.296898
O	-1.273880	-0.899659	-0.221944
O	-0.771731	0.783620	1.180755
N	-2.101152	1.727284	-1.081219
N	-3.167377	1.119006	-1.609970
N	-3.800034	2.899599	-0.400071
C	-0.458318	0.214637	-0.060004
C	-1.825519	-1.260915	1.034454
C	-1.853315	0.078562	1.753918
C	-3.182753	-1.898962	0.831741
C	-0.775533	1.192023	-1.205869
C	1.016688	-0.169117	-0.095174
C	-3.160667	-3.199401	0.033160
C	2.041906	0.692505	0.291718
C	1.384446	-1.426577	-0.562020
C	-2.374647	-4.325188	0.692805
C	3.373847	0.311925	0.232600
C	2.706691	-1.830420	-0.629218
C	-2.498283	2.783107	-0.354489
C	3.697176	-0.953047	-0.225646
C	-4.160717	1.858203	-1.180607
H	-1.144726	-1.949547	1.554539
H	-2.800426	0.606991	1.588644
H	-1.689238	-0.011260	2.828610
H	-3.830588	-1.174058	0.331290
H	-3.617665	-2.084549	1.819843
H	-0.694600	0.676603	-2.161921
H	-0.066192	2.018572	-1.207225
H	-2.767663	-3.003410	-0.966849
H	-4.194204	-3.523286	-0.111192
H	0.612530	-2.112364	-0.881517
H	-2.744697	-4.532195	1.698932
H	-2.457511	-5.248063	0.118836
H	-1.311325	-4.095031	0.774566
H	4.148280	0.998814	0.542696
H	2.960883	-2.816114	-0.992259
H	-1.810593	3.422995	0.176289
H	-5.184148	1.644243	-1.446401

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	1.730382
Cl2	C21	1.723743
O3	C8	1.390331
O3	C9	1.418925
O4	C8	1.400519
O4	C10	1.412603
N5	N6	1.336569
N5	C20	1.341869
N5	C12	1.435029
N6	C22	1.310530
N7	C20	1.307748
N7	C22	1.350494
C8	C13	1.524515
C8	C12	1.539128
C9	C11	1.513367
C9	C10	1.520723
C9	H23	1.099173
C10	H25	1.090849
C10	H24	1.097074
C11	H26	1.093447
C11	H27	1.095416
C11	C14	1.526224
C12	H28	1.089148
C12	H29	1.089197
C13	C15	1.393969
C13	C16	1.390826
C14	C17	1.523271
C14	H30	1.092192
C14	H31	1.092675
C15	C18	1.386507
C16	C19	1.384174
C16	H32	1.080850
C17	H33	1.091824
C17	H34	1.089956
C17	H35	1.091014
C18	H36	1.080612
C18	C21	1.383722
C19	H37	1.080743
C19	C21	1.383371
C20	H38	1.078934
C22	H39	1.078812

Total SCF energy

	Value	Units
Total Energy	-1817.01883388	Eh
Nuclear Repulsion	2171.21433814	Eh
Electronic Energy	-3988.23317202	Eh
One Electron Energy	-6807.54517877	Eh
Two Electron Energy	2819.31200675	Eh
Potential Energy	-3628.93487649	Eh
Kinetic Energy	1811.91604261	Eh
Virial Ratio	2.00281624
Dispersion correction	-0.022392737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.19348	34.53010	0.33662
y	-20.73225	19.78410	-0.94815
z	2.61002	-2.31046	0.29957
μ [Debye]			2.66835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01883388	Eh
Final Single Point Energy	-1817.04122662
Nuclear Repulsion	2171.21433814	Eh
Dispersion correction	-0.022392737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License