terbacil_CONF4_octanol

Title:	terbacil_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402633
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H13ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
terbacil_CONF4_octanol
Cl	2.868628	-1.269943	-0.248121
O	0.073335	-1.965923	-0.214549
O	-1.540830	2.322271	0.242646
N	-0.865778	0.115839	0.047052
N	0.636274	1.912270	0.148472
C	-2.255073	-0.512133	0.062792
C	-2.501301	-1.208108	-1.279540
C	-2.349652	-1.476679	1.250159
C	-3.410679	0.481023	0.242337
C	0.222174	-0.767663	-0.092438
C	-0.669993	1.483080	0.150621
C	1.742541	1.139722	0.036718
C	1.547035	-0.185498	-0.084787
C	3.067996	1.812268	0.048691
H	-1.837286	-2.044551	-1.469923
H	-3.522559	-1.591561	-1.296685
H	-2.408846	-0.497334	-2.102836
H	-2.151299	-0.952360	2.186746
H	-1.682701	-2.329107	1.183762
H	-3.367576	-1.864806	1.306562
H	-3.383176	1.021118	1.185290
H	-3.512384	1.189366	-0.575175
H	-4.318168	-0.125188	0.251646
H	0.742613	2.914085	0.229071
H	3.706826	1.390308	0.823725
H	2.975187	2.881423	0.229397
H	3.575894	1.672181	-0.905851

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	C13	1.717355
O2	C10	1.213627
O3	C11	1.212876
N4	C10	1.408429
N4	C11	1.385065
N4	C6	1.524709
N5	C11	1.374970
N5	H24	1.010662
N5	C12	1.353937
C6	C9	1.534282
C6	C7	1.531948
C6	C8	1.532689
C7	H15	1.084803
C7	H16	1.091008
C7	H17	1.091588
C8	H18	1.091535
C8	H19	1.084373
C8	H20	1.090868
C9	H21	1.087023
C9	H23	1.091382
C9	H22	1.086471
C10	C13	1.447146
C12	C13	1.345063
C12	C14	1.486369
C14	H25	1.089418
C14	H27	1.090291
C14	H26	1.088283

Solvation input


CPCM Dielectric	-0.02563317Eh
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	-1071.06912181	Eh
Nuclear Repulsion	1073.76510916	Eh
Electronic Energy	-2144.83423097	Eh
One Electron Energy	-3598.90661775	Eh
Two Electron Energy	1454.07238678	Eh
Potential Energy	-2138.80920615	Eh
Kinetic Energy	1067.74008434	Eh
Virial Ratio	2.00311784
Dispersion correction	-0.012286266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.33774	19.28353	0.94579
y	3.28355	-1.45932	1.82422
z	1.34255	-1.16309	0.17947
μ [Debye]			5.24283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.06912181	Eh
Final Single Point Energy	-1071.08140808
CPCM Dielectric	-0.02563317	Eh
Nuclear Repulsion	1073.76510916	Eh
Dispersion correction	-0.012286266	Eh

Report data

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