prochloraz_CONF120_gas

Title:	prochloraz_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210845
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_CONF120_gas
Cl	0.365317	-2.431869	-2.286831
Cl	2.558228	-0.440961	2.205385
Cl	2.642911	2.422996	-2.314378
O	1.070329	-2.453594	0.524391
O	-1.545471	-0.174112	2.801516
N	-1.559403	-0.813393	0.613594
N	-1.576449	1.453355	1.221465
N	-1.018553	3.316922	0.178875
C	-2.400847	-0.638641	-0.572010
C	-1.335056	-2.194930	1.026247
C	-3.874965	-0.927571	-0.314560
C	0.067426	-2.468314	1.538281
C	-1.573426	0.101160	1.628263
C	-4.702282	-0.764112	-1.580926
C	1.404409	-1.303894	-0.078969
C	-2.085388	2.490497	1.971827
C	-0.927745	2.027118	0.158292
C	1.149317	-1.150321	-1.443184
C	2.096858	-0.271257	0.556084
C	-1.747258	3.619678	1.299776
C	1.530067	-0.019309	-2.143568
C	2.475739	0.877986	-0.119333
C	2.183736	0.997206	-1.466371
H	-2.296315	0.370041	-0.965102
H	-2.015368	-1.302316	-1.346372
H	-1.528202	-2.830945	0.162492
H	-2.036677	-2.495084	1.810873
H	-4.245873	-0.250656	0.460273
H	-3.996701	-1.941335	0.076771
H	0.321178	-1.802167	2.361616
H	0.092496	-3.486001	1.927490
H	-4.370070	-1.445519	-2.365590
H	-5.755145	-0.969966	-1.392745
H	-4.631725	0.251105	-1.973990
H	-2.625575	2.322458	2.886469
H	-0.384116	1.443523	-0.568239
H	-1.984367	4.638714	1.559170
H	1.317596	0.065534	-3.199563
H	2.997776	1.665466	0.404684

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	1.723009
Cl2	C19	1.721004
Cl3	C23	1.721289
O4	C12	1.426185
O4	C15	1.340695
O5	C13	1.205437
N6	C9	1.464317
N6	C10	1.459198
N6	C13	1.366074
N7	C13	1.412064
N7	C16	1.377580
N7	C17	1.371261
N8	C20	1.370799
N8	C17	1.293161
C9	C11	1.524069
C9	H25	1.090273
C9	H24	1.087606
C10	C12	1.517852
C10	H27	1.094533
C10	H26	1.089905
C11	C14	1.521465
C11	H28	1.093688
C11	H29	1.093470
C12	H31	1.089862
C12	H30	1.089047
C14	H32	1.091044
C14	H34	1.090937
C14	H33	1.089178
C15	C18	1.396331
C15	C19	1.396108
C16	C20	1.356847
C16	H35	1.075458
C17	H36	1.078871
C18	C21	1.383726
C19	C22	1.385820
C20	H37	1.077933
C21	C23	1.385345
C21	H38	1.080494
C22	C23	1.383470
C22	H39	1.080389

Total SCF energy

	Value	Units
Total Energy	-2276.63688168	Eh
Nuclear Repulsion	2555.07919502	Eh
Electronic Energy	-4831.71607670	Eh
One Electron Energy	-8208.83389931	Eh
Two Electron Energy	3377.11782261	Eh
Potential Energy	-4547.50873845	Eh
Kinetic Energy	2270.87185677	Eh
Virial Ratio	2.00253868
Dispersion correction	-0.026630232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.92812	35.92023	-1.00789
y	-4.71057	3.68854	-1.02203
z	3.07029	-3.37871	-0.30842
μ [Debye]			3.73179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63688168	Eh
Final Single Point Energy	-2276.66351191
Nuclear Repulsion	2555.07919502	Eh
Dispersion correction	-0.026630232	Eh

Report data

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