prochloraz_CONF463_gas

Title:	prochloraz_CONF463_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210784
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_CONF463_gas
Cl	0.729727	1.562623	0.511217
Cl	1.481661	-3.149026	-1.924795
Cl	5.516649	0.378736	-1.608375
O	-0.031863	-1.087119	-0.490381
O	-1.717532	-0.255500	3.061212
N	-2.449417	-0.544326	0.939004
N	-2.731343	1.511665	2.066025
N	-3.074600	3.614282	1.485204
C	-3.491250	-0.286735	-0.049084
C	-1.795139	-1.843208	0.912791
C	-3.007724	0.066958	-1.460181
C	-0.294381	-1.756206	0.740296
C	-2.261173	0.175747	2.072454
C	-2.781554	-1.120254	-2.387746
C	1.250748	-0.763590	-0.721559
C	-3.142444	2.173072	3.201927
C	-2.696997	2.449553	1.066476
C	1.763636	0.466788	-0.317597
C	2.100546	-1.631162	-1.402810
C	-3.366965	3.453752	2.813569
C	3.072010	0.831310	-0.586577
C	3.412359	-1.291300	-1.685919
C	3.885596	-0.059062	-1.267083
H	-4.131042	-1.174621	-0.096111
H	-4.130758	0.506998	0.330149
H	-2.223703	-2.415752	0.091311
H	-1.998346	-2.399227	1.831204
H	-2.093714	0.660074	-1.395790
H	-3.764435	0.715398	-1.908882
H	0.162449	-1.220487	1.575512
H	0.120937	-2.769407	0.719923
H	-1.944354	-1.741586	-2.076417
H	-3.671683	-1.749529	-2.447581
H	-2.561052	-0.776585	-3.398178
H	-3.234021	1.674007	4.150084
H	-2.355105	2.224338	0.069475
H	-3.719729	4.275043	3.416035
H	3.447285	1.792783	-0.267362
H	4.051889	-1.978604	-2.220429

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	1.719522
Cl2	C19	1.720290
Cl3	C23	1.722928
O4	C12	1.425187
O4	C15	1.342835
O5	C13	1.207958
N6	C9	1.458796
N6	C10	1.454600
N6	C13	1.355968
N7	C13	1.416255
N7	C16	1.377221
N7	C17	1.371099
N8	C20	1.369599
N8	C17	1.294029
C9	C11	1.533001
C9	H24	1.095393
C9	H25	1.087566
C10	C12	1.513142
C10	H27	1.092672
C10	H26	1.089175
C11	C14	1.523484
C11	H29	1.092895
C11	H28	1.091488
C12	H31	1.095208
C12	H30	1.092371
C14	H33	1.091740
C14	H34	1.089818
C14	H32	1.088064
C15	C18	1.392864
C15	C19	1.392459
C16	C20	1.356972
C16	H35	1.075385
C17	H36	1.077786
C18	C21	1.384583
C19	C22	1.384381
C20	H37	1.077927
C21	C23	1.384837
C21	H38	1.080352
C22	C23	1.384842
C22	H39	1.080318

Total SCF energy

	Value	Units
Total Energy	-2276.63855078	Eh
Nuclear Repulsion	2452.79200461	Eh
Electronic Energy	-4729.43055539	Eh
One Electron Energy	-8004.33795079	Eh
Two Electron Energy	3274.90739540	Eh
Potential Energy	-4547.51312410	Eh
Kinetic Energy	2270.87457332	Eh
Virial Ratio	2.00253822
Dispersion correction	-0.024172877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.15892	36.91180	-0.24712
y	-2.65195	1.29976	-1.35220
z	2.40478	-3.01182	-0.60704
μ [Debye]			3.81947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63855078	Eh
Final Single Point Energy	-2276.66272365
Nuclear Repulsion	2452.79200461	Eh
Dispersion correction	-0.024172877	Eh

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