ofurace_CONF2_water

Title:	ofurace_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379943
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_CONF2_water
Cl	-1.210557	-2.888566	0.793900
O	3.728167	0.782558	-0.482952
O	2.562949	1.598900	1.208301
O	1.757881	-1.296213	1.189837
N	0.318341	0.025960	0.079359
C	1.414524	0.562918	-0.703181
C	2.077611	-0.364168	-1.720466
C	3.496561	0.178520	-1.769885
C	-1.009968	0.501616	-0.160672
C	2.589720	1.028502	0.151123
C	-1.556308	1.461530	0.701234
C	-1.720704	0.020287	-1.264916
C	0.610496	-0.922675	0.997116
C	-2.841924	1.925942	0.441479
C	-3.003306	0.513855	-1.488786
C	-0.823150	1.964569	1.908090
C	-1.151609	-0.979165	-2.225027
C	-0.535079	-1.545328	1.765937
C	-3.561768	1.457893	-0.645010
H	1.043095	1.458308	-1.209567
H	1.607303	-0.318619	-2.698522
H	2.066499	-1.399707	-1.383434
H	4.251617	-0.588490	-1.923142
H	3.614385	0.949823	-2.531033
H	-3.280350	2.664159	1.101305
H	-3.568672	0.146265	-2.336154
H	0.244711	2.084085	1.736494
H	-1.223614	2.928157	2.223635
H	-0.937538	1.283165	2.758116
H	-1.947670	-1.574152	-2.670290
H	-0.632967	-0.479499	-3.045302
H	-0.449516	-1.667147	-1.760532
H	-0.152179	-1.963452	2.693231
H	-1.349538	-0.863390	1.990419
H	-4.561054	1.828280	-0.832891

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	1.790367
O2	C10	1.326123
O2	C8	1.440382
O3	C10	1.201539
O4	C13	1.221951
N5	C6	1.449934
N5	C13	1.351866
N5	C9	1.431177
C6	H20	1.093668
C6	C10	1.525677
C6	C7	1.527757
C7	H22	1.089062
C7	H21	1.086213
C7	C8	1.519991
C8	H24	1.090017
C8	H23	1.087153
C9	C12	1.398634
C9	C11	1.401001
C11	C14	1.391388
C11	C16	1.499023
C12	C15	1.392406
C12	C17	1.498194
C13	C18	1.513646
C14	H25	1.082844
C14	C19	1.384812
C15	C19	1.383852
C15	H26	1.082956
C16	H29	1.095418
C16	H28	1.090157
C16	H27	1.088144
C17	H31	1.091562
C17	H30	1.089028
C17	H32	1.087203
C18	H33	1.086883
C18	H34	1.085714
C19	H35	1.082154

Solvation input


CPCM Dielectric	-0.04202862Eh
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	-1283.88422411	Eh
Nuclear Repulsion	1675.41253713	Eh
Electronic Energy	-2959.29676124	Eh
One Electron Energy	-5086.63869422	Eh
Two Electron Energy	2127.34193298	Eh
Potential Energy	-2563.54313721	Eh
Kinetic Energy	1279.65891310	Eh
Virial Ratio	2.00330190
Dispersion correction	-0.021149069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82476	1.86119	-1.96358
y	8.61207	-8.16147	0.45060
z	-8.61935	6.11629	-2.50306
μ [Debye]			8.16703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.88422411	Eh
Final Single Point Energy	-1283.90537318
CPCM Dielectric	-0.04202862	Eh
Nuclear Repulsion	1675.41253713	Eh
Dispersion correction	-0.021149069	Eh

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