prochloraz_CONF430_gas

Title:	prochloraz_CONF430_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210790
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF430_gas
Cl	-0.053124	0.879861	-1.752853
Cl	2.617023	-2.626847	1.290169
Cl	5.266984	0.379719	-2.279801
O	0.251975	-1.207892	0.276792
O	-3.172184	1.296700	-0.744329
N	-2.485233	-0.364281	0.644674
N	-2.448247	1.881423	1.331964
N	-1.726205	3.784336	2.181185
C	-2.862962	-1.375263	-0.341337
C	-1.590457	-0.759473	1.720078
C	-4.328031	-1.774537	-0.236684
C	-0.129534	-0.477590	1.436609
C	-2.737347	0.924340	0.315209
C	-4.691379	-2.834115	-1.266518
C	1.409942	-0.829274	-0.293691
C	-2.897016	1.925712	2.632765
C	-1.767341	3.043620	1.117319
C	1.431186	0.149678	-1.284781
C	2.619604	-1.413394	0.071517
C	-2.437626	3.105824	3.129635
C	2.609290	0.526997	-1.906438
C	3.811448	-1.055031	-0.535105
C	3.791864	-0.080379	-1.518558
H	-2.638894	-1.008580	-1.343589
H	-2.227438	-2.246536	-0.184307
H	-1.733759	-1.827192	1.888237
H	-1.843720	-0.272767	2.660445
H	-4.956256	-0.892702	-0.377895
H	-4.531726	-2.148149	0.771059
H	0.029882	0.595254	1.289254
H	0.471062	-0.786896	2.298825
H	-4.534607	-2.468105	-2.282052
H	-4.088876	-3.736002	-1.144566
H	-5.737605	-3.125354	-1.181252
H	-3.526551	1.162377	3.056926
H	-1.316012	3.269370	0.163719
H	-2.590653	3.509147	4.117838
H	2.601818	1.284965	-2.676213
H	4.737730	-1.525362	-0.238701

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	C18	1.719138
Cl2	C19	1.719764
Cl3	C23	1.722545
O4	C12	1.422697
O4	C15	1.345247
O5	C13	1.204307
N6	C9	1.461842
N6	C10	1.453718
N6	C13	1.353755
N7	C13	1.425965
N7	C16	1.376749
N7	C17	1.363967
N8	C20	1.366037
N8	C17	1.296982
C9	C11	1.522104
C9	H24	1.090492
C9	H25	1.089801
C10	C12	1.514632
C10	H26	1.090338
C10	H27	1.088722
C11	C14	1.521606
C11	H29	1.093903
C11	H28	1.091898
C12	H31	1.095355
C12	H30	1.094587
C14	H33	1.091459
C14	H32	1.090802
C14	H34	1.089348
C15	C18	1.393218
C15	C19	1.392069
C16	C20	1.360361
C16	H35	1.076526
C17	H36	1.078895
C18	C21	1.384470
C19	C22	1.384524
C20	H37	1.078254
C21	C23	1.384860
C21	H38	1.080336
C22	C23	1.384742
C22	H39	1.080308

Total SCF energy

	Value	Units
Total Energy	-2276.63898367	Eh
Nuclear Repulsion	2430.20221561	Eh
Electronic Energy	-4706.84119928	Eh
One Electron Energy	-7958.95886984	Eh
Two Electron Energy	3252.11767056	Eh
Potential Energy	-4547.51870890	Eh
Kinetic Energy	2270.87972524	Eh
Virial Ratio	2.00253614
Dispersion correction	-0.022903538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.86150	41.00155	0.14005
y	-7.88973	6.19696	-1.69278
z	10.18353	-9.51811	0.66543
μ [Debye]			4.63689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63898367	Eh
Final Single Point Energy	-2276.6618872
Nuclear Repulsion	2430.20221561	Eh
Dispersion correction	-0.022903538	Eh

Report data

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