chlozolinate_CONF5_water

Title:	chlozolinate_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397490
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_CONF5_water
Cl	3.550818	-2.488587	-1.000695
Cl	4.099708	2.675641	0.345470
O	-2.287854	-0.229921	1.695316
O	-2.983484	-0.758770	-0.924898
O	-1.092858	1.916443	-0.776265
O	-4.732978	0.534756	-0.385003
O	-0.463259	-1.363276	2.306693
N	-0.387316	0.279971	0.685197
C	-2.625027	0.805003	0.767920
C	-1.299077	1.113187	0.090802
C	-3.192806	2.006179	1.482572
C	-3.590816	0.188906	-0.253462
C	-0.990646	-0.531212	1.632108
C	0.988726	0.215569	0.361677
C	1.766848	1.352109	0.511340
C	1.516167	-0.976313	-0.109589
C	-3.729879	-1.499991	-1.917878
C	2.864155	-1.015035	-0.421579
C	3.106933	1.274977	0.171204
C	3.675908	0.100522	-0.293343
C	-2.778919	-2.471704	-2.564630
H	-4.101148	1.740924	2.020180
H	-2.466931	2.399694	2.192842
H	-3.428624	2.789305	0.764524
H	1.340183	2.268742	0.894896
H	0.888755	-1.847669	-0.237429
H	-4.553998	-2.017130	-1.425236
H	-4.143079	-0.802010	-2.646946
H	4.725636	0.054920	-0.548460
H	-1.960042	-1.958183	-3.067598
H	-2.363619	-3.171566	-1.839779
H	-3.320314	-3.048835	-3.313138

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	1.725757
Cl2	C19	1.725639
O3	C9	1.429971
O3	C13	1.333237
O4	C17	1.446556
O4	C12	1.310637
O5	C10	1.199813
O6	C12	1.200604
O7	C13	1.193957
N8	C10	1.370716
N8	C14	1.415028
N8	C13	1.385159
C9	C10	1.520398
C9	C11	1.508617
C9	C12	1.534779
C11	H23	1.089143
C11	H22	1.088333
C11	H24	1.088342
C14	C15	1.385495
C14	C16	1.385954
C15	H25	1.081376
C15	C19	1.384727
C16	H26	1.081319
C16	C18	1.384164
C17	H27	1.090551
C17	C21	1.505603
C17	H28	1.090620
C18	C20	1.385588
C19	C20	1.385237
C20	H29	1.081246
C21	H30	1.089606
C21	H32	1.089244
C21	H31	1.089812

Solvation input


CPCM Dielectric	-0.03575226Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.46763898	Eh
Nuclear Repulsion	1970.48418203	Eh
Electronic Energy	-3823.95182100	Eh
One Electron Energy	-6460.80394319	Eh
Two Electron Energy	2636.85212219	Eh
Potential Energy	-3701.89330738	Eh
Kinetic Energy	1848.42566840	Eh
Virial Ratio	2.00272771
Dispersion correction	-0.016434435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.85434	28.60268	-0.25166
y	-3.97257	3.83445	-0.13812
z	-5.92423	5.25249	-0.67174
μ [Debye]			1.85680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46763898	Eh
Final Single Point Energy	-1853.48407341
CPCM Dielectric	-0.03575226	Eh
Nuclear Repulsion	1970.48418203	Eh
Dispersion correction	-0.016434435	Eh

Report data

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