butralin_CONF20_octanol

Title:	butralin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378573
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butralin_CONF20_octanol
O	-0.777712	3.630231	0.008933
O	0.511275	-3.152272	0.210600
O	1.234000	3.037825	-0.328688
O	1.536180	-2.108008	-1.345155
N	1.931461	0.510626	-0.065980
N	0.059129	2.769607	-0.143944
N	0.748545	-2.153777	-0.428947
C	-3.785397	-0.280967	0.077648
C	-2.273784	-0.098842	0.011445
C	-4.423738	0.315906	-1.182273
C	-4.329076	0.442189	1.315224
C	-4.176009	-1.755094	0.166912
C	2.964222	-0.314985	0.562815
C	0.605016	0.320678	-0.111245
C	-1.719672	1.165717	-0.056425
C	-1.376745	-1.157412	-0.029136
C	-0.347741	1.388896	-0.110454
C	-0.013631	-0.955588	-0.134345
C	4.119495	-0.523328	-0.416862
C	3.412959	0.370872	1.849059
C	5.147636	-1.536818	0.062046
H	2.551130	-1.280271	0.851393
H	-4.213593	1.381927	-1.285370
H	-4.065139	-0.182994	-2.084647
H	-5.509242	0.201174	-1.148531
H	-5.412816	0.322786	1.377008
H	-3.897194	0.040747	2.233805
H	-4.123088	1.513725	1.290925
H	-5.261950	-1.842732	0.225305
H	-3.855926	-2.323142	-0.709061
H	-3.764209	-2.239286	1.054933
H	-2.372052	2.027511	-0.063944
H	-1.738884	-2.176156	-0.041111
H	2.207426	1.478011	-0.157250
H	4.604185	0.441973	-0.595579
H	3.717829	-0.845520	-1.378114
H	3.845923	1.352670	1.645196
H	2.576170	0.501647	2.535950
H	4.167418	-0.225868	2.361901
H	4.684325	-2.503743	0.268637
H	5.909598	-1.697597	-0.701456
H	5.662697	-1.214568	0.967582

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	N6	1.210102
O2	N7	1.209260
O3	N6	1.219177
O4	N7	1.209091
N5	C13	1.464108
N5	H34	1.010109
N5	C14	1.340741
N6	C17	1.439801
N7	C18	1.450296
C8	C9	1.523984
C8	C12	1.527611
C8	C11	1.533015
C8	C10	1.533342
C9	C16	1.388127
C9	C15	1.382301
C10	H23	1.091417
C10	H25	1.092072
C10	H24	1.091684
C11	H27	1.091544
C11	H28	1.091426
C11	H26	1.092047
C12	H29	1.091035
C12	H31	1.092063
C12	H30	1.091998
C13	C20	1.525185
C13	H22	1.088898
C13	C19	1.528996
C14	C17	1.431376
C14	C18	1.418490
C15	H32	1.080900
C15	C17	1.391015
C16	H33	1.081262
C16	C18	1.381985
C19	C21	1.521049
C19	H36	1.090481
C19	H35	1.094838
C20	H37	1.092220
C20	H38	1.090476
C20	H39	1.090098
C21	H40	1.091916
C21	H42	1.090472
C21	H41	1.090583

Solvation input


CPCM Dielectric	-0.02272612Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1011.22566078	Eh
Nuclear Repulsion	1801.07332619	Eh
Electronic Energy	-2812.29898696	Eh
One Electron Energy	-4953.04668246	Eh
Two Electron Energy	2140.74769550	Eh
Potential Energy	-2018.21271742	Eh
Kinetic Energy	1006.98705665	Eh
Virial Ratio	2.00420919
Dispersion correction	-0.020913730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94859	3.13212	-0.81647
y	-6.76105	6.36604	-0.39501
z	6.30803	-5.57202	0.73601
μ [Debye]			2.96897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.22566078	Eh
Final Single Point Energy	-1011.24657451
CPCM Dielectric	-0.02272612	Eh
Nuclear Repulsion	1801.07332619	Eh
Dispersion correction	-0.020913730	Eh

Report data

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