pefurazoate_CONF920_octanol

Title:	pefurazoate_CONF920_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210972
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF920_octanol
O	0.639984	-1.748746	0.306149
O	-3.309320	0.883510	0.803037
O	-0.003424	-2.746765	-1.588855
O	1.406259	0.251078	-1.727987
N	-0.421201	0.587531	-0.435295
N	1.248952	2.225536	-0.619213
N	1.342023	4.412581	-0.390537
C	-1.003323	-0.640644	-0.969935
C	-1.519211	-0.496081	-2.400889
C	-0.889599	1.045285	0.878260
C	-0.054386	-1.825269	-0.816141
C	0.765799	0.945037	-0.968342
C	-2.544442	0.614688	-2.560138
C	-2.226959	1.692679	0.871993
C	1.594591	-2.779942	0.598626
C	0.951868	-3.981299	1.263694
C	-2.632527	2.984712	0.941965
C	1.994712	-5.049450	1.603025
C	2.574598	2.538594	-0.424296
C	0.556747	3.402057	-0.602857
C	-4.059065	2.964914	0.897703
C	-4.409569	1.662356	0.810544
C	2.602768	3.886371	-0.265155
C	2.993671	-4.588927	2.616845
C	4.301636	-4.490452	2.411618
H	-1.864022	-0.878667	-0.337579
H	-0.690367	-0.342130	-3.092577
H	-1.978244	-1.445139	-2.680531
H	-0.168717	1.737996	1.304543
H	-0.900095	0.181302	1.548167
H	-2.889260	0.657863	-3.593704
H	-3.421340	0.450522	-1.932784
H	-2.137280	1.596820	-2.317174
H	2.314360	-2.304714	1.264188
H	2.125107	-3.069846	-0.311083
H	0.201161	-4.420348	0.603781
H	0.434242	-3.665176	2.173855
H	-2.000002	3.853799	1.029937
H	2.505304	-5.373308	0.691593
H	1.466963	-5.924835	1.992411
H	3.348103	1.790432	-0.393024
H	-0.504442	3.447635	-0.791997
H	-4.727663	3.809516	0.931533
H	-5.360492	1.156957	0.756800
H	3.461302	4.508183	-0.066844
H	2.590824	-4.311532	3.588252
H	4.972858	-4.147892	3.189279
H	4.752952	-4.749105	1.460092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.435334
O1	C11	1.321946
O2	C14	1.353150
O2	C22	1.348038
O3	C11	1.203677
O4	C12	1.211952
N5	C10	1.467775
N5	C8	1.460520
N5	C12	1.349414
N6	C12	1.412447
N6	C19	1.375985
N6	C20	1.365144
N7	C23	1.371895
N7	C20	1.297265
C8	C9	1.527962
C8	C11	1.525605
C8	H26	1.094227
C9	C13	1.519956
C9	H28	1.090698
C9	H27	1.090466
C10	C14	1.485830
C10	H30	1.093322
C10	H29	1.086847
C13	H32	1.090630
C13	H33	1.090594
C13	H31	1.090423
C14	C17	1.355998
C15	C16	1.516136
C15	H35	1.092274
C15	H34	1.089441
C16	C18	1.530887
C16	H37	1.093738
C16	H36	1.091701
C17	C21	1.427362
C17	H38	1.078489
C18	C24	1.495938
C18	H40	1.093819
C18	H39	1.093753
C19	C23	1.357432
C19	H41	1.076585
C20	H42	1.078876
C21	C22	1.351705
C21	H43	1.077739
C22	H44	1.078226
C23	H45	1.078452
C24	C25	1.327625
C24	H46	1.087596
C25	H48	1.084430
C25	H47	1.082886

Solvation input


CPCM Dielectric	-0.03514883Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02564252	Eh
Nuclear Repulsion	2276.11058118	Eh
Electronic Energy	-3441.13622371	Eh
One Electron Energy	-6108.57194142	Eh
Two Electron Energy	2667.43571771	Eh
Potential Energy	-2325.05994814	Eh
Kinetic Energy	1160.03430561	Eh
Virial Ratio	2.00430275
Dispersion correction	-0.025936757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.45303	-2.78551	-1.33247
y	-16.65222	16.22252	-0.42969
z	4.90601	-2.92513	1.98088
μ [Debye]			6.16563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02564252	Eh
Final Single Point Energy	-1165.05157928
CPCM Dielectric	-0.03514883	Eh
Nuclear Repulsion	2276.11058118	Eh
Dispersion correction	-0.025936757	Eh

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