prochloraz_CONF112_gas

Title:	prochloraz_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210849
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_CONF112_gas
Cl	0.545065	-0.224195	-2.927864
Cl	1.971629	-2.117178	1.901305
Cl	4.177599	2.388884	0.010052
O	0.424310	-2.069322	-0.573453
O	-3.830262	1.009991	0.015107
N	-2.596193	-0.610046	1.028669
N	-1.601935	1.380607	0.276890
N	-0.257199	2.860725	-0.656636
C	-3.797143	-1.366120	1.357552
C	-1.330581	-1.328197	0.979795
C	-4.332754	-2.246643	0.234760
C	-0.955447	-1.751182	-0.445540
C	-2.775023	0.591323	0.418489
C	-5.622948	-2.941750	0.644196
C	1.287744	-1.040103	-0.465754
C	-0.640295	1.689952	1.217631
C	-1.321476	2.141618	-0.823462
C	1.442646	-0.080165	-1.465681
C	2.100633	-0.928399	0.662136
C	0.169441	2.600160	0.617430
C	2.325557	0.976558	-1.331238
C	3.008329	0.105323	0.810247
C	3.096764	1.060713	-0.186681
H	-3.566084	-1.978357	2.233145
H	-4.568611	-0.660558	1.665240
H	-1.421217	-2.200225	1.626673
H	-0.531665	-0.725395	1.405563
H	-3.587674	-2.999213	-0.038070
H	-4.505642	-1.633147	-0.651099
H	-1.486658	-2.655541	-0.739909
H	-1.240322	-0.967216	-1.151114
H	-5.478019	-3.573098	1.522468
H	-6.402825	-2.217358	0.882399
H	-5.999174	-3.576706	-0.156770
H	-0.649176	1.286106	2.215009
H	-1.932163	2.103081	-1.711599
H	1.035781	3.088125	1.034708
H	2.395536	1.726144	-2.105305
H	3.623011	0.168458	1.696472

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	1.721736
Cl2	C19	1.722027
Cl3	C23	1.723643
O4	C12	1.421726
O4	C15	1.347742
O5	C13	1.204794
N6	C9	1.456740
N6	C10	1.455989
N6	C13	1.359260
N7	C13	1.420970
N7	C16	1.380377
N7	C17	1.366956
N8	C20	1.368634
N8	C17	1.295234
C9	C11	1.524094
C9	H24	1.093108
C9	H25	1.089795
C10	C12	1.533369
C10	H26	1.089541
C10	H27	1.087619
C11	C14	1.521648
C11	H28	1.093591
C11	H29	1.091336
C12	H31	1.092516
C12	H30	1.089359
C14	H32	1.091314
C14	H33	1.090730
C14	H34	1.089156
C15	C19	1.394777
C15	C18	1.394751
C16	C20	1.358084
C16	H35	1.076073
C17	H36	1.078523
C18	C21	1.383572
C19	C22	1.383629
C20	H37	1.078321
C21	C23	1.382698
C21	H38	1.079794
C22	C23	1.383639
C22	H39	1.080377

Total SCF energy

	Value	Units
Total Energy	-2276.63540569	Eh
Nuclear Repulsion	2533.44697634	Eh
Electronic Energy	-4810.08238204	Eh
One Electron Energy	-8165.47203961	Eh
Two Electron Energy	3355.38965758	Eh
Potential Energy	-4547.50890009	Eh
Kinetic Energy	2270.87349440	Eh
Virial Ratio	2.00253731
Dispersion correction	-0.027210013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.18407	40.82388	-0.36019
y	-13.67835	12.31856	-1.35978
z	8.65017	-7.73931	0.91087
μ [Debye]			4.25964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63540569	Eh
Final Single Point Energy	-2276.66261571
Nuclear Repulsion	2533.44697634	Eh
Dispersion correction	-0.027210013	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License