chlozolinate_CONF13_gas

Title:	chlozolinate_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
chlozolinate_CONF13_gas
Cl	4.437225	-0.953392	2.012129
Cl	3.017385	0.848623	-2.833382
O	-2.383305	-0.855332	1.497364
O	-2.922666	-0.210491	-1.118734
O	-1.035247	2.117057	0.284444
O	-4.669278	0.849548	-0.191626
O	-0.636462	-2.253958	1.486532
N	-0.438741	-0.056116	0.796561
C	-2.653247	0.482741	1.094718
C	-1.293287	1.013489	0.663027
C	-3.264816	1.284490	2.218494
C	-3.560668	0.410398	-0.141279
C	-1.103915	-1.184228	1.278830
C	0.919980	-0.057800	0.411304
C	1.251656	0.349568	-0.871694
C	1.889971	-0.460234	1.315456
C	-3.612857	-0.405050	-2.363271
C	3.213271	-0.454932	0.908265
C	2.585130	0.352187	-1.241513
C	3.579249	-0.048494	-0.364229
C	-2.650330	-1.068383	-3.317059
H	-2.610668	1.281300	3.089463
H	-3.410495	2.315136	1.901978
H	-4.231072	0.874461	2.504292
H	0.487488	0.652423	-1.572572
H	1.624726	-0.774956	2.314110
H	-4.495747	-1.024067	-2.192180
H	-3.952252	0.559970	-2.744574
H	4.616742	-0.045768	-0.665616
H	-3.145421	-1.234628	-4.273247
H	-1.775365	-0.445214	-3.500599
H	-2.314328	-2.034301	-2.941771

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	1.721930
Cl2	C19	1.722597
O3	C9	1.423177
O3	C13	1.338943
O4	C12	1.322107
O4	C17	1.436346
O5	C10	1.194894
O6	C12	1.193484
O7	C13	1.185738
N8	C10	1.375549
N8	C14	1.412285
N8	C13	1.395592
C9	C10	1.522347
C9	C12	1.535036
C9	C11	1.509864
C11	H23	1.087950
C11	H22	1.089269
C11	H24	1.087867
C14	C16	1.385758
C14	C15	1.386377
C15	C19	1.383808
C15	H25	1.080233
C16	H26	1.080146
C16	C18	1.384542
C17	H27	1.091764
C17	C21	1.508702
C17	H28	1.091716
C18	C20	1.385053
C19	C20	1.385079
C20	H29	1.080386
C21	H32	1.089374
C21	H30	1.089517
C21	H31	1.089766

Total SCF energy

	Value	Units
Total Energy	-1853.45367568	Eh
Nuclear Repulsion	1980.34324129	Eh
Electronic Energy	-3833.79691696	Eh
One Electron Energy	-6480.84666431	Eh
Two Electron Energy	2647.04974735	Eh
Potential Energy	-3701.95766882	Eh
Kinetic Energy	1848.50399315	Eh
Virial Ratio	2.00267767
Dispersion correction	-0.016749523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.10621	27.84276	-0.26345
y	0.42500	-0.34317	0.08183
z	-6.45270	5.90411	-0.54859
μ [Debye]			1.56078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.45367568	Eh
Final Single Point Energy	-1853.4704252
Nuclear Repulsion	1980.34324129	Eh
Dispersion correction	-0.016749523	Eh

Report data

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