propiconazole_RR_CONF36_gas

Title:	propiconazole_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207379
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF36_gas
Cl	-0.458581	-0.337596	2.597547
Cl	1.913888	-4.097554	-0.335253
O	-1.743797	1.464943	0.652200
O	-0.801108	1.877152	-1.312203
N	1.795248	2.220487	0.308526
N	2.267392	2.588526	-0.884958
N	3.844671	1.498727	0.280918
C	-0.524870	1.428585	-0.022863
C	-2.782711	1.217169	-0.281988
C	-2.075938	1.371797	-1.642224
C	-3.423601	-0.144445	-0.076110
C	0.421352	2.417434	0.672066
C	0.075787	0.021590	-0.061347
C	-4.630637	-0.359746	-0.982115
C	0.128045	-0.825028	1.043115
C	0.659398	-0.434421	-1.239866
C	-5.271227	-1.724953	-0.779563
C	0.686378	-2.092093	0.965564
C	1.228237	-1.691217	-1.341721
C	2.746792	1.561048	0.986845
C	1.226114	-2.520447	-0.233984
C	3.499138	2.141136	-0.854713
H	-3.538116	1.997875	-0.140270
H	-2.000295	0.407651	-2.162009
H	-2.565571	2.081194	-2.309276
H	-3.730421	-0.237888	0.969033
H	-2.681203	-0.929863	-0.252932
H	0.336222	2.286616	1.749800
H	0.121060	3.435304	0.424562
H	-4.339102	-0.253170	-2.032036
H	-5.371073	0.424111	-0.795341
H	0.677479	0.218885	-2.100946
H	-4.567364	-2.528103	-1.002052
H	-5.602683	-1.856389	0.251339
H	-6.139123	-1.858402	-1.424898
H	0.704726	-2.731649	1.836449
H	1.673106	-2.017387	-2.270980
H	2.589772	1.155425	1.974921
H	4.176593	2.286183	-1.681494

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	1.731467
Cl2	C21	1.723530
O3	C9	1.418958
O3	C8	1.393849
O4	C10	1.410492
O4	C8	1.392809
N5	C12	1.434761
N5	C20	1.341794
N5	N6	1.335207
N6	C22	1.310828
N7	C22	1.349719
N7	C20	1.306735
C8	C12	1.534954
C8	C13	1.530328
C9	C10	1.540675
C9	C11	1.518920
C9	H23	1.095547
C10	H24	1.097942
C10	H25	1.089928
C11	C14	1.524512
C11	H27	1.095127
C11	H26	1.093249
C12	H29	1.089721
C12	H28	1.088977
C13	C15	1.392598
C13	C16	1.391925
C14	C17	1.521569
C14	H30	1.094845
C14	H31	1.094332
C15	C18	1.386796
C16	C19	1.383289
C16	H32	1.081015
C17	H33	1.090859
C17	H34	1.090824
C17	H35	1.089729
C18	C21	1.383372
C18	H36	1.080652
C19	C21	1.383730
C19	H37	1.080656
C20	H38	1.079574
C22	H39	1.078680

Total SCF energy

	Value	Units
Total Energy	-1817.01580992	Eh
Nuclear Repulsion	2216.01221689	Eh
Electronic Energy	-4033.02802680	Eh
One Electron Energy	-6897.21254797	Eh
Two Electron Energy	2864.18452117	Eh
Potential Energy	-3628.94207246	Eh
Kinetic Energy	1811.92626255	Eh
Virial Ratio	2.00280892
Dispersion correction	-0.023469055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.12275	28.47989	-1.64286
y	8.15592	-8.23754	-0.08162
z	-11.85793	11.65404	-0.20389
μ [Debye]			4.21296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01580992	Eh
Nuclear Repulsion	2216.01221689	Eh
Dispersion correction	-0.023469055	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License