ofurace_CONF4_water

Title:	ofurace_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379940
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
ofurace_CONF4_water
Cl	-0.885021	-1.611374	2.629490
O	3.670029	0.774321	-0.411322
O	2.479523	0.924569	1.449274
O	1.705504	-1.769423	0.456207
N	0.269635	-0.165551	-0.191915
C	1.365410	0.618297	-0.717652
C	2.043928	0.108336	-1.986644
C	3.449191	0.668927	-1.831790
C	-1.064106	0.305527	-0.395207
C	2.523584	0.766373	0.260172
C	-1.569525	1.296171	0.450680
C	-1.809276	-0.206496	-1.463312
C	0.558523	-1.357517	0.376619
C	-2.864051	1.754930	0.221633
C	-3.101591	0.272760	-1.651646
C	-0.749714	1.888609	1.555295
C	-1.248165	-1.235902	-2.399104
C	-0.586346	-2.164095	0.953194
C	-3.626122	1.246066	-0.816182
H	0.989328	1.630794	-0.894444
H	1.566718	0.475676	-2.892062
H	2.058899	-0.979758	-2.020301
H	4.223329	0.028044	-2.246031
H	3.543262	1.665059	-2.264757
H	-3.276424	2.518467	0.869228
H	-3.698103	-0.118092	-2.466237
H	-0.006590	2.587714	1.165809
H	-1.384167	2.445908	2.242729
H	-0.213403	1.134779	2.126592
H	-0.452329	-0.820126	-3.018583
H	-0.831872	-2.105162	-1.887778
H	-2.022279	-1.601125	-3.071492
H	-1.521274	-2.073497	0.408998
H	-0.295426	-3.209914	0.993802
H	-4.632302	1.610231	-0.976826

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	1.790161
O2	C10	1.328647
O2	C8	1.441391
O3	C10	1.200388
O4	C13	1.221297
N5	C6	1.446216
N5	C13	1.351840
N5	C9	1.429023
C6	C10	1.522969
C6	H20	1.094460
C6	C7	1.526692
C7	H22	1.088717
C7	H21	1.087405
C7	C8	1.520857
C8	H24	1.090224
C8	H23	1.087022
C9	C11	1.397265
C9	C12	1.399391
C11	C16	1.497747
C11	C14	1.392379
C12	C15	1.391127
C12	C17	1.500076
C13	C18	1.514507
C14	C19	1.384469
C14	H25	1.082783
C15	C19	1.385806
C15	H26	1.082659
C16	H28	1.088889
C16	H27	1.092099
C16	H29	1.087322
C17	H30	1.090862
C17	H31	1.091039
C17	H32	1.088460
C18	H33	1.085563
C18	H34	1.086288
C19	H35	1.082045

Solvation input


CPCM Dielectric	-0.04661593Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1283.88508254	Eh
Nuclear Repulsion	1677.71163638	Eh
Electronic Energy	-2961.59671892	Eh
One Electron Energy	-5091.42164120	Eh
Two Electron Energy	2129.82492228	Eh
Potential Energy	-2563.55191080	Eh
Kinetic Energy	1279.66682826	Eh
Virial Ratio	2.00329637
Dispersion correction	-0.021248066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85659	2.75096	-2.10563
y	5.62857	-5.05625	0.57232
z	-17.11338	13.32873	-3.78466
μ [Debye]			11.10416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.88508254	Eh
Final Single Point Energy	-1283.9063306
CPCM Dielectric	-0.04661593	Eh
Nuclear Repulsion	1677.71163638	Eh
Dispersion correction	-0.021248066	Eh

Report data

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