propiconazole_RR_CONF180_gas

Title:	propiconazole_RR_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207404
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF180_gas
Cl	0.390464	-1.206472	2.260307
Cl	0.808572	-5.255807	-1.174200
O	-0.594648	1.049555	0.655120
O	0.064724	1.334401	-1.447588
N	1.685378	2.688247	0.453782
N	1.550348	3.184280	1.687229
N	1.536929	4.838126	0.172948
C	0.402369	0.708113	-0.244906
C	-1.802827	1.275284	-0.051778
C	-1.345209	1.360053	-1.519400
C	-2.818563	0.173663	0.207367
C	1.745846	1.273203	0.224198
C	0.511463	-0.805640	-0.440894
C	-4.167432	0.411609	-0.468704
C	0.500022	-1.716980	0.614708
C	0.656073	-1.321566	-1.725319
C	-4.922853	1.629357	0.049469
C	0.588884	-3.083768	0.393888
C	0.749830	-2.680344	-1.970347
C	1.667129	3.690434	-0.439033
C	0.706069	-3.557150	-0.900750
C	1.467403	4.472540	1.471597
H	-2.193811	2.236677	0.292658
H	-1.722399	0.513224	-2.106254
H	-1.649739	2.282473	-2.014003
H	-2.964259	0.078373	1.286608
H	-2.403499	-0.779769	-0.133931
H	2.503850	1.050658	-0.528789
H	2.049051	0.800195	1.155628
H	-4.782456	-0.478039	-0.317673
H	-4.039418	0.492932	-1.553141
H	0.690803	-0.639331	-2.563351
H	-5.917885	1.686721	-0.391320
H	-5.045905	1.585099	1.132662
H	-4.416912	2.566748	-0.183698
H	0.568332	-3.768865	1.229398
H	0.853699	-3.050091	-2.980520
H	1.758999	3.537616	-1.502413
H	1.359284	5.178270	2.280118

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	1.726446
Cl2	C21	1.723577
O3	C9	1.417870
O3	C8	1.385883
O4	C10	1.411994
O4	C8	1.397385
N5	C12	1.434822
N5	C20	1.342323
N5	N6	1.336291
N6	C22	1.308813
N7	C22	1.350917
N7	C20	1.307161
C8	C12	1.531116
C8	C13	1.530281
C9	C10	1.539647
C9	C11	1.520672
C9	H23	1.093518
C10	H24	1.097173
C10	H25	1.090059
C11	C14	1.527461
C11	H27	1.094438
C11	H26	1.093192
C12	H28	1.091369
C12	H29	1.087765
C13	C15	1.394621
C13	C16	1.391704
C14	C17	1.523835
C14	H31	1.094991
C14	H30	1.092034
C15	C18	1.387360
C16	C19	1.383874
C16	H32	1.081179
C17	H34	1.091058
C17	H35	1.090433
C17	H33	1.089805
C18	C21	1.383442
C18	H36	1.080674
C19	C21	1.383742
C19	H37	1.080718
C20	H38	1.078226
C22	H39	1.078634

Total SCF energy

	Value	Units
Total Energy	-1817.01562011	Eh
Nuclear Repulsion	2172.19107364	Eh
Electronic Energy	-3989.20669375	Eh
One Electron Energy	-6809.48347810	Eh
Two Electron Energy	2820.27678434	Eh
Potential Energy	-3628.93903734	Eh
Kinetic Energy	1811.92341723	Eh
Virial Ratio	2.00281039
Dispersion correction	-0.022095569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.47376	24.65702	-0.81674
y	21.45595	-22.40292	-0.94696
z	-7.68071	6.58545	-1.09526
μ [Debye]			4.22534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01562011	Eh
Nuclear Repulsion	2172.19107364	Eh
Dispersion correction	-0.022095569	Eh

Report data

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