prochloraz_CONF163_gas

Title:	prochloraz_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210840
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_CONF163_gas
Cl	0.602252	-2.584625	-2.188685
Cl	2.317693	-0.268577	2.354342
Cl	2.812240	2.299768	-2.315606
O	1.044320	-2.418501	0.671453
O	-1.883821	-0.121395	2.610959
N	-1.585807	-0.767795	0.449919
N	-1.745129	1.503187	1.033486
N	-1.104508	3.401926	0.109336
C	-2.133919	-0.557229	-0.895764
C	-1.401627	-2.142389	0.906676
C	-3.632999	-0.286379	-0.931744
C	-0.061395	-2.398017	1.571515
C	-1.752229	0.150101	1.443064
C	-4.471966	-1.365749	-0.264206
C	1.414290	-1.301218	0.029549
C	-2.442521	2.505782	1.671093
C	-0.942071	2.118549	0.109639
C	1.285446	-1.238267	-1.359620
C	2.027397	-0.216542	0.659594
C	-2.048016	3.656567	1.069859
C	1.713955	-0.145284	-2.092653
C	2.456825	0.893131	-0.050527
C	2.289925	0.922562	-1.424279
H	-1.602804	0.239883	-1.412581
H	-1.915241	-1.462102	-1.460385
H	-1.508574	-2.800000	0.045853
H	-2.179664	-2.423480	1.622115
H	-3.915838	-0.195847	-1.983842
H	-3.849950	0.686361	-0.484117
H	0.104668	-1.701260	2.392508
H	-0.079862	-3.400603	1.998417
H	-5.534947	-1.161422	-0.387957
H	-4.276698	-2.350273	-0.693068
H	-4.282340	-1.426155	0.808041
H	-3.135534	2.301109	2.467733
H	-0.234177	1.574594	-0.495024
H	-2.386086	4.659212	1.275450
H	1.599746	-0.130922	-3.167087
H	2.917059	1.722043	0.467772

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	1.722435
Cl2	C19	1.720218
Cl3	C23	1.721619
O4	C12	1.425881
O4	C15	1.340612
O5	C13	1.206236
N6	C9	1.468206
N6	C10	1.460157
N6	C13	1.362559
N7	C13	1.413735
N7	C16	1.377714
N7	C17	1.370061
N8	C20	1.370275
N8	C17	1.293616
C9	C11	1.523777
C9	H25	1.088766
C9	H24	1.088380
C10	C12	1.517754
C10	H27	1.093712
C10	H26	1.088534
C11	C14	1.521352
C11	H28	1.093208
C11	H29	1.092548
C12	H31	1.089846
C12	H30	1.089531
C14	H33	1.091485
C14	H34	1.090560
C14	H32	1.089492
C15	C18	1.396551
C15	C19	1.396202
C16	C20	1.356990
C16	H35	1.075543
C17	H36	1.078248
C18	C21	1.384041
C19	C22	1.385660
C20	H37	1.077894
C21	C23	1.385193
C21	H38	1.080582
C22	C23	1.384166
C22	H39	1.080530

Total SCF energy

	Value	Units
Total Energy	-2276.63507821	Eh
Nuclear Repulsion	2567.31222024	Eh
Electronic Energy	-4843.94729845	Eh
One Electron Energy	-8233.16242874	Eh
Two Electron Energy	3389.21513029	Eh
Potential Energy	-4547.50848067	Eh
Kinetic Energy	2270.87340246	Eh
Virial Ratio	2.00253721
Dispersion correction	-0.027841760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.27560	35.40533	-0.87027
y	-4.74674	3.70644	-1.04029
z	3.73143	-4.21265	-0.48122
μ [Debye]			3.65803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63507821	Eh
Final Single Point Energy	-2276.66291997
Nuclear Repulsion	2567.31222024	Eh
Dispersion correction	-0.027841760	Eh

Report data

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