ofurace_CONF3_water

Title:	ofurace_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379941
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_water
Cl	-1.236115	-2.807858	0.701202
O	3.667825	0.735907	-0.352479
O	2.377547	1.967576	0.953104
O	1.822737	-1.196442	1.105902
N	0.298411	0.029126	0.014870
C	1.367115	0.588399	-0.797224
C	2.091708	-0.368947	-1.748875
C	3.553180	-0.332024	-1.304680
C	-1.038136	0.504273	-0.153569
C	2.487288	1.168714	0.061812
C	-1.577936	1.393245	0.782399
C	-1.762888	0.093682	-1.278621
C	0.650327	-0.895977	0.932594
C	-2.884694	1.835626	0.589350
C	-3.057960	0.573322	-1.441501
C	-0.806546	1.915598	1.958647
C	-1.173852	-0.814161	-2.313726
C	-0.442519	-1.576542	1.728948
C	-3.619497	1.433016	-0.511793
H	0.934912	1.424545	-1.347960
H	1.991987	-0.016894	-2.773331
H	1.693169	-1.380057	-1.711730
H	3.865873	-1.254087	-0.817813
H	4.238510	-0.119326	-2.121780
H	-3.324474	2.510712	1.312932
H	-3.632166	0.262529	-2.305233
H	-0.251314	2.813122	1.682188
H	-1.487145	2.190090	2.763075
H	-0.081839	1.216104	2.368762
H	-0.640831	-1.655907	-1.874988
H	-1.953711	-1.216392	-2.958299
H	-0.472459	-0.281324	-2.958918
H	0.007698	-2.089333	2.574100
H	-1.212391	-0.901751	2.092486
H	-4.631957	1.790075	-0.647011

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	1.789468
O2	C10	1.323868
O2	C8	1.435377
O3	C10	1.201926
O4	C13	1.222645
N5	C6	1.454102
N5	C13	1.349770
N5	C9	1.428459
C6	C10	1.526269
C6	H20	1.090527
C6	C7	1.532053
C7	H21	1.087840
C7	C8	1.527931
C7	H22	1.087454
C8	H23	1.088585
C8	H24	1.087460
C9	C11	1.399175
C9	C12	1.399854
C11	C16	1.500485
C11	C14	1.393049
C12	C17	1.497526
C12	C15	1.390610
C13	C18	1.513823
C14	C19	1.383671
C14	H25	1.082921
C15	C19	1.385191
C15	H26	1.082745
C16	H28	1.088883
C16	H29	1.087514
C16	H27	1.090991
C17	H30	1.088641
C17	H32	1.091852
C17	H31	1.088781
C18	H33	1.086247
C18	H34	1.086373
C19	H35	1.082058

Solvation input


CPCM Dielectric	-0.03790969Eh
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	-1283.88192518	Eh
Nuclear Repulsion	1683.01200467	Eh
Electronic Energy	-2966.89392984	Eh
One Electron Energy	-5101.86307564	Eh
Two Electron Energy	2134.96914579	Eh
Potential Energy	-2563.55417822	Eh
Kinetic Energy	1279.67225304	Eh
Virial Ratio	2.00328965
Dispersion correction	-0.021546894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19400	1.40952	-1.78449
y	7.14415	-7.32907	-0.18492
z	-7.39898	5.37479	-2.02419
μ [Debye]			6.87505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.88192518	Eh
Final Single Point Energy	-1283.90347207
CPCM Dielectric	-0.03790969	Eh
Nuclear Repulsion	1683.01200467	Eh
Dispersion correction	-0.021546894	Eh

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