prochloraz_CONF21_gas

Title:	prochloraz_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434992
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF21_gas
Cl	0.867075	-2.527334	-2.206548
Cl	2.089128	-0.303107	2.538990
Cl	2.975118	2.400069	-1.993488
O	1.005113	-2.422780	0.684960
O	-1.972604	-0.139423	2.416312
N	-1.613165	-0.795848	0.267866
N	-1.729382	1.478525	0.846543
N	-2.083164	3.652525	0.973478
C	-2.161127	-0.630984	-1.079084
C	-1.454463	-2.172939	0.719121
C	-3.594013	-1.134898	-1.224531
C	-0.172443	-2.435155	1.490211
C	-1.797999	0.128050	1.252464
C	-4.591613	-0.416446	-0.327919
C	1.425350	-1.286321	0.112521
C	-0.923139	2.064415	-0.108209
C	-2.389635	2.499165	1.474360
C	1.438751	-1.191551	-1.280692
C	1.958690	-0.211127	0.826371
C	-1.162194	3.396883	-0.007777
C	1.919556	-0.074355	-1.941020
C	2.435717	0.922982	0.189180
C	2.404406	0.984951	-1.192345
H	-2.127691	0.418204	-1.362033
H	-1.506774	-1.159539	-1.772838
H	-1.472773	-2.812667	-0.163342
H	-2.290468	-2.479721	1.355938
H	-3.640531	-2.212746	-1.046379
H	-3.873568	-0.997215	-2.272411
H	-0.081009	-1.763480	2.342430
H	-0.217492	-3.450749	1.882825
H	-5.610433	-0.731451	-0.551870
H	-4.420688	-0.625473	0.728809
H	-4.546195	0.665273	-0.466213
H	-0.247705	1.498671	-0.725280
H	-3.082472	2.316269	2.280220
H	-0.711849	4.190667	-0.581867
H	1.914042	-0.034864	-3.020787
H	2.828377	1.744266	0.771034

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	1.722887
Cl2	C19	1.720040
Cl3	C23	1.723398
O4	C15	1.340084
O4	C12	1.426612
O5	C13	1.206885
N6	C10	1.457806
N6	C9	1.463461
N6	C13	1.362786
N7	C13	1.411830
N7	C17	1.368135
N7	C16	1.380162
N8	C17	1.294236
N8	C20	1.369817
C9	H25	1.090341
C9	C11	1.525859
C9	H24	1.087186
C10	C12	1.518852
C10	H26	1.090105
C10	H27	1.094786
C11	H28	1.093462
C11	H29	1.093234
C11	C14	1.521608
C12	H30	1.088937
C12	H31	1.089774
C14	H33	1.090679
C14	H34	1.091469
C14	H32	1.089668
C15	C19	1.396451
C15	C18	1.396497
C16	C20	1.357463
C16	H35	1.075664
C17	H36	1.078371
C18	C21	1.383956
C19	C22	1.385558
C20	H37	1.078185
C21	C23	1.384819
C21	H38	1.080503
C22	H39	1.080390
C22	C23	1.383269

Total SCF energy

	Value	Units
Total Energy	-2276.63710742	Eh
Nuclear Repulsion	2569.78687121	Eh
Electronic Energy	-4846.42397863	Eh
One Electron Energy	-8237.90955289	Eh
Two Electron Energy	3391.48557426	Eh
Potential Energy	-4547.50878195	Eh
Kinetic Energy	2270.87167453	Eh
Virial Ratio	2.00253886
Dispersion correction	-0.027943195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.57073	35.25897	-0.31177
y	-4.66120	3.37389	-1.28731
z	-0.27621	-0.78518	-1.06139
μ [Debye]			4.31425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63710742	Eh
Final Single Point Energy	-2276.66505061
Nuclear Repulsion	2569.78687121	Eh
Dispersion correction	-0.027943195	Eh

Report data

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