ofurace_CONF2_octanol

Title:	ofurace_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379949
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_octanol
Cl	-1.253500	-2.858852	0.793038
O	3.723249	0.796999	-0.464668
O	2.531944	1.617521	1.203646
O	1.767813	-1.296375	1.164194
N	0.316626	0.016258	0.059332
C	1.412517	0.565480	-0.715742
C	2.094212	-0.356145	-1.726821
C	3.516533	0.184510	-1.748004
C	-1.012314	0.495705	-0.167166
C	2.576599	1.043635	0.151378
C	-1.554153	1.454301	0.698862
C	-1.732132	0.017086	-1.268564
C	0.620058	-0.929775	0.980460
C	-2.840962	1.920933	0.445866
C	-3.014756	0.512448	-1.484599
C	-0.825066	1.958506	1.908185
C	-1.171980	-0.984778	-2.232355
C	-0.517485	-1.549103	1.765862
C	-3.567457	1.456444	-0.636244
H	1.034602	1.455916	-1.225864
H	1.640997	-0.306040	-2.713596
H	2.076985	-1.393773	-1.395866
H	4.272869	-0.586509	-1.878826
H	3.655337	0.947443	-2.515151
H	-3.274720	2.658479	1.110243
H	-3.586850	0.147443	-2.329030
H	0.255623	1.955280	1.791227
H	-1.130759	2.979028	2.141136
H	-1.057394	1.354699	2.791396
H	-1.971262	-1.589513	-2.659424
H	-0.672097	-0.488663	-3.066931
H	-0.458222	-1.666148	-1.776079
H	-0.113717	-1.994265	2.672512
H	-1.307456	-0.852913	2.033631
H	-4.567311	1.829434	-0.818239

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	1.789846
O2	C10	1.324820
O2	C8	1.436950
O3	C10	1.199420
O4	C13	1.218809
N5	C6	1.450297
N5	C13	1.354816
N5	C9	1.430822
C6	H20	1.093581
C6	C10	1.528272
C6	C7	1.528523
C7	H22	1.089266
C7	H21	1.087032
C7	C8	1.521760
C8	H24	1.090801
C8	H23	1.087947
C9	C12	1.400104
C9	C11	1.400893
C11	C14	1.391988
C11	C16	1.499417
C12	C15	1.391826
C12	C17	1.498798
C13	C18	1.514737
C14	H25	1.083290
C14	C19	1.383657
C15	C19	1.384310
C15	H26	1.083321
C16	H29	1.094815
C16	H28	1.090495
C16	H27	1.087004
C17	H31	1.092030
C17	H30	1.089470
C17	H32	1.087154
C18	H33	1.087755
C18	H34	1.086478
C19	H35	1.082567

Solvation input


CPCM Dielectric	-0.03321220Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1283.88995330	Eh
Nuclear Repulsion	1675.54857114	Eh
Electronic Energy	-2959.43852444	Eh
One Electron Energy	-5086.87162589	Eh
Two Electron Energy	2127.43310145	Eh
Potential Energy	-2563.54397712	Eh
Kinetic Energy	1279.65402382	Eh
Virial Ratio	2.00331021
Dispersion correction	-0.021135679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60699	1.84427	-1.76272
y	8.47742	-8.09204	0.38539
z	-8.54128	6.24274	-2.29853
μ [Debye]			7.42752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.8899533	Eh
Final Single Point Energy	-1283.91108898
CPCM Dielectric	-0.0332122	Eh
Nuclear Repulsion	1675.54857114	Eh
Dispersion correction	-0.021135679	Eh

Report data

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