ofurace_CONF3_octanol

Title:	ofurace_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379947
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_CONF3_octanol
Cl	-1.104457	-2.932327	0.709892
O	3.677568	0.722472	-0.336789
O	2.406875	1.908912	1.024626
O	1.812604	-1.215840	1.092231
N	0.296979	0.042555	0.026029
C	1.373612	0.606938	-0.771887
C	2.082029	-0.340602	-1.746344
C	3.553839	-0.298946	-1.332865
C	-1.041082	0.511363	-0.151397
C	2.505299	1.148301	0.102090
C	-1.581093	1.410645	0.776968
C	-1.768485	0.086361	-1.268117
C	0.645106	-0.902688	0.927760
C	-2.885310	1.854830	0.579945
C	-3.064227	0.566917	-1.434315
C	-0.798893	1.923619	1.949138
C	-1.185345	-0.835456	-2.294336
C	-0.454418	-1.593745	1.705912
C	-3.621923	1.440114	-0.516733
H	0.954562	1.463646	-1.301366
H	1.957636	0.010691	-2.768712
H	1.691626	-1.354614	-1.701566
H	3.890795	-1.238755	-0.897351
H	4.217261	-0.040018	-2.155772
H	-3.322844	2.542133	1.293482
H	-3.641552	0.245673	-2.292485
H	-0.045816	2.645797	1.633127
H	-1.460328	2.424864	2.654303
H	-0.270419	1.145990	2.500632
H	-0.632365	-1.660612	-1.849257
H	-1.970720	-1.264098	-2.915543
H	-0.505179	-0.306125	-2.964955
H	-0.029201	-2.025681	2.607925
H	-1.288953	-0.953042	1.975133
H	-4.633342	1.799343	-0.656577

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	1.790645
O2	C10	1.322180
O2	C8	1.432051
O3	C10	1.199704
O4	C13	1.219904
N5	C6	1.454076
N5	C13	1.351960
N5	C9	1.428870
C6	C10	1.528929
C6	H20	1.090825
C6	C7	1.532727
C7	H21	1.088171
C7	C8	1.529354
C7	H22	1.087492
C8	H23	1.089244
C8	H24	1.088278
C9	C11	1.400779
C9	C12	1.398859
C11	C16	1.499654
C11	C14	1.391798
C12	C17	1.497640
C12	C15	1.391942
C13	C18	1.513946
C14	C19	1.384663
C14	H25	1.083031
C15	C19	1.383999
C15	H26	1.083032
C16	H28	1.089036
C16	H27	1.090197
C16	H29	1.090017
C17	H30	1.088469
C17	H32	1.092038
C17	H31	1.089241
C18	H33	1.086741
C18	H34	1.086015
C19	H35	1.082391

Solvation input


CPCM Dielectric	-0.03106838Eh
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	-1283.88893190	Eh
Nuclear Repulsion	1679.69790899	Eh
Electronic Energy	-2963.58684090	Eh
One Electron Energy	-5095.13915525	Eh
Two Electron Energy	2131.55231436	Eh
Potential Energy	-2563.55759492	Eh
Kinetic Energy	1279.66866302	Eh
Virial Ratio	2.00329794
Dispersion correction	-0.021496450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72164	1.97287	-1.74877
y	7.67939	-7.72343	-0.04404
z	-7.60496	5.63713	-1.96783
μ [Debye]			6.69246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.8889319	Eh
Final Single Point Energy	-1283.91042835
CPCM Dielectric	-0.03106838	Eh
Nuclear Repulsion	1679.69790899	Eh
Dispersion correction	-0.021496450	Eh

Report data

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