pefurazoate_CONF2355_octanol

Title:	pefurazoate_CONF2355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435465
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF2355_octanol
O	0.210230	-1.976798	0.212560
O	-2.342748	2.976748	0.214460
O	-0.948142	-2.722976	-1.543763
O	0.762042	-0.069153	-1.927625
N	-0.616609	0.538843	-0.255298
N	1.279400	1.832670	-0.807074
N	3.169609	2.958566	-0.717761
C	-1.501756	-0.575070	-0.582785
C	-2.420490	-0.285263	-1.769598
C	-0.875434	1.210202	1.015377
C	-0.713165	-1.871216	-0.726940
C	0.457170	0.705027	-1.043123
C	-3.694475	-1.116616	-1.754249
C	-2.189591	1.900956	1.019111
C	1.095632	-3.103115	0.156009
C	2.166741	-2.907579	1.205627
C	-3.352617	1.642755	1.664107
C	3.183107	-4.048918	1.158230
C	0.936247	3.158574	-0.646769
C	2.641684	1.781999	-0.859735
C	-4.285029	2.631473	1.224320
C	-3.614601	3.409133	0.345310
C	2.116581	3.827500	-0.595531
C	4.283104	-3.866780	2.153907
C	4.574275	-4.716226	3.131414
H	-2.136914	-0.717897	0.298478
H	-2.694050	0.770775	-1.718720
H	-1.885934	-0.421821	-2.710666
H	-0.061803	1.893710	1.252918
H	-0.881673	0.459895	1.808878
H	-3.497381	-2.184093	-1.839835
H	-4.261646	-0.951908	-0.835246
H	-4.339380	-0.835688	-2.587717
H	1.540781	-3.168965	-0.840219
H	0.534387	-4.023729	0.335975
H	1.713781	-2.858353	2.199257
H	2.676956	-1.954981	1.035214
H	-3.527243	0.843576	2.367061
H	3.616804	-4.093515	0.153084
H	2.682655	-5.006470	1.326722
H	-0.081869	3.504960	-0.624225
H	3.176055	0.853238	-0.984593
H	-5.314490	2.743030	1.523622
H	-3.894276	4.271211	-0.238793
H	2.263592	4.890288	-0.484975
H	4.875030	-2.960728	2.049230
H	5.387033	-4.527982	3.821700
H	4.014714	-5.633400	3.278483

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	1.433780
O1	C11	1.321539
O2	C14	1.352127
O2	C22	1.349699
O3	C11	1.203291
O4	C12	1.214350
N5	C8	1.459978
N5	C10	1.460249
N5	C12	1.342120
N6	C20	1.364243
N6	C12	1.415401
N6	C19	1.378939
N7	C23	1.370713
N7	C20	1.297371
C8	H26	1.095650
C8	C11	1.524025
C8	C9	1.528589
C9	H27	1.092081
C9	H28	1.090875
C9	C13	1.521322
C10	C14	1.484643
C10	H29	1.088855
C10	H30	1.092082
C13	H32	1.092419
C13	H33	1.090638
C13	H31	1.088888
C14	C17	1.354739
C15	C16	1.512351
C15	H34	1.093144
C15	H35	1.093121
C16	H37	1.093985
C16	H36	1.093113
C16	C18	1.529020
C17	H38	1.078576
C17	C21	1.428415
C18	H40	1.093502
C18	H39	1.095628
C18	C24	1.494838
C19	C23	1.357673
C19	H41	1.075663
C20	H42	1.078767
C21	H43	1.077876
C21	C22	1.351624
C22	H44	1.078227
C23	H45	1.078589
C24	C25	1.327350
C24	H46	1.087320
C25	H47	1.082823
C25	H48	1.084410

Solvation input


CPCM Dielectric	-0.03739351Eh
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	-1165.02738604	Eh
Nuclear Repulsion	2264.72828368	Eh
Electronic Energy	-3429.75566972	Eh
One Electron Energy	-6085.60369393	Eh
Two Electron Energy	2655.84802421	Eh
Potential Energy	-2325.06472355	Eh
Kinetic Energy	1160.03733751	Eh
Virial Ratio	2.00430163
Dispersion correction	-0.024786196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23790	-1.95344	-2.19135
y	-17.92595	18.30815	0.38220
z	8.23790	-5.95103	2.28687
μ [Debye]			8.10904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02738604	Eh
Final Single Point Energy	-1165.05217224
CPCM Dielectric	-0.03739351	Eh
Nuclear Repulsion	2264.72828368	Eh
Dispersion correction	-0.024786196	Eh

Report data

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