ofurace_CONF1_water

Title:	ofurace_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379944
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_CONF1_water
Cl	-1.030192	-2.939002	0.722226
O	3.649181	0.685575	-0.365964
O	2.427265	1.979015	0.940236
O	1.760292	-1.135874	1.152623
N	0.258170	0.095482	0.035724
C	1.339270	0.620197	-0.786126
C	2.022015	-0.367111	-1.738444
C	3.485606	-0.387813	-1.302949
C	-1.077910	0.565897	-0.158344
C	2.492238	1.165818	0.056308
C	-1.626455	1.457754	0.771971
C	-1.796127	0.145520	-1.282419
C	0.592461	-0.830739	0.958944
C	-2.927811	1.905764	0.566805
C	-3.091263	0.626043	-1.454364
C	-0.864734	1.916370	1.978425
C	-1.210596	-0.779819	-2.303429
C	-0.518360	-1.532875	1.707802
C	-3.656224	1.495423	-0.537238
H	0.929248	1.468449	-1.335339
H	1.929973	-0.014325	-2.763414
H	1.585114	-1.362039	-1.696615
H	3.760303	-1.316392	-0.805212
H	4.175722	-0.215942	-2.125518
H	-3.370014	2.588767	1.281014
H	-3.661750	0.306702	-2.317453
H	0.139864	2.250402	1.727705
H	-1.382130	2.742353	2.463712
H	-0.761636	1.128375	2.729101
H	-0.690855	-1.622271	-1.849877
H	-1.991305	-1.181835	-2.947127
H	-0.499367	-0.263487	-2.950881
H	-0.133286	-1.907345	2.652082
H	-1.400456	-0.928284	1.891179
H	-4.666044	1.855448	-0.683735

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	1.791794
O2	C10	1.321917
O2	C8	1.434176
O3	C10	1.202846
O4	C13	1.222476
N5	C6	1.455864
N5	C13	1.349804
N5	C9	1.429707
C6	H20	1.090543
C6	C10	1.528637
C6	C7	1.532262
C7	C8	1.527149
C7	H22	1.087435
C7	H21	1.087885
C8	H24	1.087391
C8	H23	1.088788
C9	C12	1.398605
C9	C11	1.400641
C11	C14	1.391522
C11	C16	1.498692
C12	C15	1.392065
C12	C17	1.497184
C13	C18	1.512517
C14	H25	1.082650
C14	C19	1.384874
C15	C19	1.384241
C15	H26	1.082754
C16	H29	1.093197
C16	H28	1.088784
C16	H27	1.087959
C17	H30	1.088837
C17	H31	1.088793
C17	H32	1.091622
C18	H33	1.086358
C18	H34	1.085012
C19	H35	1.082042

Solvation input


CPCM Dielectric	-0.03859808Eh
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	-1283.88293551	Eh
Nuclear Repulsion	1679.18217563	Eh
Electronic Energy	-2963.06511114	Eh
One Electron Energy	-5094.09982833	Eh
Two Electron Energy	2131.03471719	Eh
Potential Energy	-2563.55418837	Eh
Kinetic Energy	1279.67125287	Eh
Virial Ratio	2.00329122
Dispersion correction	-0.021382854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37069	2.38822	-1.98248
y	7.41334	-7.59900	-0.18566
z	-7.48358	5.39466	-2.08892
μ [Debye]			7.33532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.88293551	Eh
Final Single Point Energy	-1283.90431836
CPCM Dielectric	-0.03859808	Eh
Nuclear Repulsion	1679.18217563	Eh
Dispersion correction	-0.021382854	Eh

Report data

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