prochloraz_CONF185_gas

Title:	prochloraz_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210832
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_CONF185_gas
Cl	1.922507	-3.410296	0.397240
Cl	1.525029	1.919712	0.981769
Cl	3.345767	-0.164243	-3.613306
O	1.228304	-0.810225	1.806965
O	-2.681403	-0.057301	2.525011
N	-1.499970	-0.197317	0.595756
N	-2.743039	1.738121	1.145341
N	-4.132407	3.452674	1.104371
C	-1.529564	0.037590	-0.846740
C	-1.030403	-1.511482	1.012027
C	-2.542157	-0.827242	-1.591884
C	0.016996	-1.502508	2.110268
C	-2.314722	0.432569	1.484129
C	-3.982376	-0.613029	-1.150816
C	1.695507	-0.722398	0.559350
C	-2.053242	2.789726	0.578824
C	-3.986509	2.215616	1.456481
C	2.056090	-1.812173	-0.234271
C	1.906198	0.549741	0.018559
C	-2.930367	3.826839	0.568366
C	2.553458	-1.652631	-1.518292
C	2.419803	0.735990	-1.252067
C	2.725722	-0.375461	-2.019524
H	-1.745243	1.083753	-1.045108
H	-0.525649	-0.145683	-1.234519
H	-0.643933	-2.018630	0.127867
H	-1.857025	-2.128004	1.376924
H	-2.278957	-1.884827	-1.501147
H	-2.442016	-0.589014	-2.654049
H	-0.368178	-1.011593	3.001231
H	0.232704	-2.540209	2.373698
H	-4.272984	0.436191	-1.222028
H	-4.666646	-1.185116	-1.776711
H	-4.149675	-0.937016	-0.122670
H	-1.017701	2.722905	0.296910
H	-4.732181	1.594293	1.926497
H	-2.758260	4.830234	0.213211
H	2.816746	-2.519014	-2.107811
H	2.569514	1.734187	-1.637440

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	1.723557
Cl2	C19	1.717523
Cl3	C23	1.723140
O4	C12	1.427766
O4	C15	1.335116
O5	C13	1.207420
N6	C9	1.461797
N6	C10	1.456298
N6	C13	1.360068
N7	C13	1.415167
N7	C16	1.379360
N7	C17	1.367855
N8	C20	1.368284
N8	C17	1.294442
C9	C11	1.525948
C9	H25	1.091699
C9	H24	1.086427
C10	C12	1.517649
C10	H27	1.093871
C10	H26	1.090090
C11	C14	1.521400
C11	H28	1.093615
C11	H29	1.093149
C12	H31	1.092130
C12	H30	1.087737
C14	H32	1.091048
C14	H34	1.090890
C14	H33	1.089612
C15	C19	1.398279
C15	C18	1.395516
C16	C20	1.358330
C16	H35	1.075307
C17	H36	1.078417
C18	C21	1.386196
C19	C22	1.383101
C20	H37	1.078220
C21	C23	1.382777
C21	H38	1.080497
C22	C23	1.384883
C22	H39	1.080427

Total SCF energy

	Value	Units
Total Energy	-2276.63571186	Eh
Nuclear Repulsion	2502.67760750	Eh
Electronic Energy	-4779.31331936	Eh
One Electron Energy	-8103.32770427	Eh
Two Electron Energy	3324.01438491	Eh
Potential Energy	-4547.51204541	Eh
Kinetic Energy	2270.87633354	Eh
Virial Ratio	2.00253619
Dispersion correction	-0.026110997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.14096	33.88969	0.74873
y	-0.56449	-0.67965	-1.24414
z	-1.12921	-0.20006	-1.32928
μ [Debye]			5.00383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63571186	Eh
Final Single Point Energy	-2276.66182286
Nuclear Repulsion	2502.6776075	Eh
Dispersion correction	-0.026110997	Eh

Report data

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