pefurazoate_CONF612_octanol

Title:	pefurazoate_CONF612_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210999
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF612_octanol
O	0.840456	-1.605277	0.715526
O	-2.307818	-0.661119	0.305896
O	0.390989	-0.574532	-1.211738
O	-0.591088	2.615311	-1.993870
N	-0.253004	1.740573	0.081766
N	1.546420	2.433793	-1.256925
N	3.491823	2.483742	-2.282209
C	0.563101	0.750791	0.781699
C	0.223209	0.624867	2.264482
C	-1.704112	1.687068	0.279737
C	0.558763	-0.552588	-0.018573
C	0.146532	2.256735	-1.106606
C	0.357672	1.946733	3.004586
C	-2.364966	0.518749	-0.357028
C	0.944084	-2.880224	0.059280
C	1.408584	-3.892603	1.079321
C	-3.000175	0.346858	-1.540142
C	0.452172	-4.102064	2.254915
C	2.431482	3.022234	-0.380554
C	2.242629	2.143791	-2.389635
C	-3.350584	-1.035025	-1.611738
C	-2.897676	-1.595186	-0.467443
C	3.620519	3.042257	-1.037173
C	-0.876489	-4.642488	1.834799
C	-2.046221	-4.052713	2.052232
H	1.606592	1.075626	0.748413
H	-0.767456	0.193896	2.417413
H	0.926484	-0.086929	2.696185
H	-2.136534	2.602250	-0.117516
H	-1.903771	1.701804	1.350984
H	-0.334731	2.709080	2.645317
H	0.160463	1.805612	4.067390
H	1.367808	2.350607	2.912971
H	1.659136	-2.814538	-0.763210
H	-0.028915	-3.149500	-0.359380
H	2.394449	-3.606838	1.454617
H	1.548433	-4.837335	0.546412
H	-3.185589	1.108858	-2.279511
H	0.321593	-3.173062	2.814431
H	0.921811	-4.812651	2.942214
H	2.134975	3.400673	0.583379
H	1.779980	1.667419	-3.239700
H	-3.869016	-1.540416	-2.410522
H	-2.932598	-2.599301	-0.075936
H	4.559954	3.437183	-0.683456
H	-0.859172	-5.597562	1.314471
H	-2.976765	-4.508715	1.736964
H	-2.120450	-3.098372	2.561885

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	1.437667
O1	C11	1.313928
O2	C14	1.354556
O2	C22	1.348505
O3	C11	1.205103
O4	C12	1.208262
N5	C10	1.465527
N5	C8	1.461370
N5	C12	1.355832
N6	C12	1.419025
N6	C19	1.377543
N6	C20	1.360823
N7	C23	1.370626
N7	C20	1.299074
C8	C11	1.529461
C8	C9	1.526443
C8	H26	1.093389
C9	C13	1.520909
C9	H27	1.091119
C9	H28	1.089778
C10	C14	1.485654
C10	H30	1.089794
C10	H29	1.087362
C13	H33	1.091734
C13	H31	1.090720
C13	H32	1.090119
C14	C17	1.353808
C15	C16	1.510349
C15	H35	1.092938
C15	H34	1.091835
C16	C18	1.529908
C16	H37	1.093649
C16	H36	1.092904
C17	C21	1.427415
C17	H38	1.077817
C18	C24	1.494622
C18	H40	1.094475
C18	H39	1.092316
C19	C23	1.358440
C19	H41	1.077172
C20	H42	1.078696
C21	C22	1.352153
C21	H43	1.078076
C22	H44	1.078306
C23	H45	1.078712
C24	C25	1.327925
C24	H46	1.087753
C25	H48	1.084446
C25	H47	1.083164

Solvation input


CPCM Dielectric	-0.03600122Eh
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	-1165.02551767	Eh
Nuclear Repulsion	2374.97950935	Eh
Electronic Energy	-3540.00502702	Eh
One Electron Energy	-6306.93834734	Eh
Two Electron Energy	2766.93332032	Eh
Potential Energy	-2325.07401496	Eh
Kinetic Energy	1160.04849729	Eh
Virial Ratio	2.00429036
Dispersion correction	-0.028815869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56604	1.08192	-0.48413
y	-16.30862	14.75863	-1.54999
z	19.89021	-16.77781	3.11240
μ [Debye]			8.92307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02551767	Eh
CPCM Dielectric	-0.03600122	Eh
Nuclear Repulsion	2374.97950935	Eh
Dispersion correction	-0.028815869	Eh

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