prochloraz_CONF114_gas

Title:	prochloraz_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210848
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_CONF114_gas
Cl	1.518061	-0.117938	-2.851883
Cl	1.089597	-2.808798	1.789545
Cl	3.350857	2.051589	1.685550
O	0.755644	-2.420722	-1.066301
O	-2.547329	-0.043773	-2.156264
N	-1.656121	-0.660788	-0.153700
N	-1.941412	1.602391	-0.717779
N	-1.019012	3.490400	-0.041836
C	-1.887332	-0.461678	1.278018
C	-1.647365	-2.048352	-0.606919
C	-3.339513	-0.669761	1.689805
C	-0.558054	-2.357759	-1.617994
C	-2.090331	0.244524	-1.078545
C	-3.522648	-0.495215	3.189977
C	1.299353	-1.354170	-0.463470
C	-2.737889	2.621119	-1.192305
C	-0.909236	2.201802	-0.042836
C	1.730328	-0.216392	-1.147912
C	1.554086	-1.402330	0.908554
C	-2.162469	3.765830	-0.745354
C	2.359730	0.833041	-0.498498
C	2.184960	-0.369944	1.580281
C	2.576505	0.749855	0.866234
H	-1.240764	-1.159661	1.811219
H	-1.565920	0.531552	1.582567
H	-2.605433	-2.321856	-1.058381
H	-1.512321	-2.683330	0.268407
H	-3.675476	-1.665993	1.389323
H	-3.971992	0.044120	1.154760
H	-0.730669	-3.361066	-2.006690
H	-0.602433	-1.671996	-2.463508
H	-4.563556	-0.634670	3.478558
H	-2.926830	-1.216176	3.751651
H	-3.224250	0.502987	3.513494
H	-3.615079	2.431451	-1.784994
H	-0.096045	1.637853	0.386249
H	-2.503181	4.777838	-0.892249
H	2.672124	1.704710	-1.055605
H	2.367310	-0.441902	2.642836

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	1.719962
Cl2	C19	1.723383
Cl3	C23	1.722037
O4	C12	1.426230
O4	C15	1.340357
O5	C13	1.205587
N6	C9	1.463871
N6	C10	1.459732
N6	C13	1.365088
N7	C13	1.412845
N7	C16	1.377446
N7	C17	1.371214
N8	C20	1.370508
N8	C17	1.293266
C9	C11	1.523711
C9	H24	1.090657
C9	H25	1.087456
C10	C12	1.518092
C10	H26	1.093854
C10	H27	1.089784
C11	C14	1.521355
C11	H29	1.093585
C11	H28	1.093453
C12	H30	1.089727
C12	H31	1.089557
C14	H33	1.090991
C14	H34	1.090922
C14	H32	1.089136
C15	C19	1.396302
C15	C18	1.395972
C16	C20	1.356922
C16	H35	1.075508
C17	H36	1.078625
C18	C21	1.385350
C19	C22	1.383850
C20	H37	1.077879
C21	C23	1.384343
C21	H38	1.080632
C22	C23	1.384601
C22	H39	1.080487

Total SCF energy

	Value	Units
Total Energy	-2276.63667388	Eh
Nuclear Repulsion	2552.94814198	Eh
Electronic Energy	-4829.58481585	Eh
One Electron Energy	-8204.41374723	Eh
Two Electron Energy	3374.82893138	Eh
Potential Energy	-4547.50967738	Eh
Kinetic Energy	2270.87300350	Eh
Virial Ratio	2.00253809
Dispersion correction	-0.026722234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.24348	33.47867	-0.76481
y	-2.16216	1.15303	-1.00913
z	9.34159	-8.60290	0.73869
μ [Debye]			3.72609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63667388	Eh
Final Single Point Energy	-2276.66339611
Nuclear Repulsion	2552.94814198	Eh
Dispersion correction	-0.026722234	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License