propiconazole_RS_CONF10_gas

Title:	propiconazole_RS_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207086
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_CONF10_gas
Cl	0.900147	-1.541216	-2.181550
Cl	4.967140	0.938124	0.200614
O	-1.248828	-1.628080	-0.182572
O	-1.534631	0.050242	1.259219
N	-1.329851	1.948706	-0.932167
N	-0.363495	2.514659	-1.661572
N	-1.224509	3.998090	-0.217359
C	-0.950787	-0.280937	0.034036
C	-1.636419	-2.238366	1.040553
C	-1.444979	-1.110803	2.057811
C	-3.065421	-2.747022	0.937129
C	-1.633124	0.550097	-1.058231
C	0.553816	-0.024285	0.065859
C	-3.481286	-3.603949	2.126723
C	1.437349	-0.539462	-0.879655
C	1.082005	0.820913	1.036425
C	-4.908959	-4.116358	2.003060
C	2.792999	-0.251365	-0.840549
C	2.429889	1.126766	1.094849
C	-1.828217	2.847877	-0.069054
C	3.280905	0.579077	0.151955
C	-0.336301	3.740455	-1.201771
H	-0.960779	-3.075445	1.248830
H	-2.224796	-1.068900	2.818516
H	-0.472724	-1.176098	2.559678
H	-3.159828	-3.333183	0.018801
H	-3.746695	-1.895319	0.832442
H	-2.711786	0.398038	-0.991438
H	-1.301626	0.224246	-2.041512
H	-3.385527	-3.033982	3.056244
H	-2.795483	-4.451190	2.223246
H	0.419637	1.264129	1.766792
H	-5.621900	-3.292472	1.946901
H	-5.035479	-4.720895	1.103953
H	-5.185877	-4.733994	2.857093
H	3.456705	-0.666345	-1.585408
H	2.808936	1.788454	1.860496
H	-2.616676	2.620024	0.631034
H	0.345162	4.479032	-1.593321

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	1.728302
Cl2	C21	1.724723
O3	C9	1.420813
O3	C8	1.396618
O4	C10	1.412024
O4	C8	1.397006
N5	C12	1.436654
N5	C20	1.342327
N5	N6	1.336480
N6	C22	1.309478
N7	C22	1.350687
N7	C20	1.307458
C8	C12	1.532726
C8	C13	1.526667
C9	C10	1.530641
C9	C11	1.520353
C9	H23	1.095705
C10	H25	1.096090
C10	H24	1.090203
C11	C14	1.523943
C11	H27	1.095669
C11	H26	1.093537
C12	H28	1.091373
C12	H29	1.087617
C13	C15	1.392851
C13	C16	1.391166
C14	C17	1.521876
C14	H30	1.094551
C14	H31	1.094285
C15	C18	1.386476
C16	C19	1.383384
C16	H32	1.081022
C17	H33	1.090975
C17	H34	1.090810
C17	H35	1.089739
C18	C21	1.383022
C18	H36	1.080523
C19	C21	1.383199
C19	H37	1.080612
C20	H38	1.078753
C22	H39	1.078517

Total SCF energy

	Value	Units
Total Energy	-1817.01787521	Eh
Nuclear Repulsion	2170.86104427	Eh
Electronic Energy	-3987.87891948	Eh
One Electron Energy	-6807.07168185	Eh
Two Electron Energy	2819.19276236	Eh
Potential Energy	-3628.93334756	Eh
Kinetic Energy	1811.91547235	Eh
Virial Ratio	2.00281603
Dispersion correction	-0.021857699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.03680	37.07949	-0.95731
y	-18.09743	16.70586	-1.39157
z	18.24010	-17.18487	1.05523
μ [Debye]			5.06221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01787521	Eh
Final Single Point Energy	-1817.03973291
Nuclear Repulsion	2170.86104427	Eh
Dispersion correction	-0.021857699	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License