butralin_CONF8_octanol

Title:	butralin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378567
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_CONF8_octanol
O	-0.390347	3.602372	0.239521
O	1.261033	-2.309491	1.774395
O	1.359438	2.862294	1.195583
O	0.596430	-3.203893	-0.049599
N	2.040360	0.322484	0.779497
N	0.299511	2.683364	0.620730
N	0.702242	-2.264333	0.703399
C	-3.506365	-0.194124	-0.709169
C	-2.060891	-0.017828	-0.265441
C	-3.522490	-0.851141	-2.094707
C	-4.241988	1.141010	-0.792920
C	-4.241408	-1.092749	0.292266
C	3.130043	-0.468664	0.198908
C	0.721058	0.223580	0.532036
C	-1.491657	1.203148	0.020730
C	-1.241785	-1.133435	-0.093493
C	-0.155729	1.337521	0.402985
C	0.060152	-1.016454	0.334349
C	3.488918	0.028598	-1.201837
C	4.313979	-0.396322	1.147444
C	2.383715	-0.160596	-2.230097
H	2.847877	-1.513765	0.103116
H	-3.036250	-1.828372	-2.092334
H	-4.549943	-1.001017	-2.432888
H	-3.015549	-0.229216	-2.834943
H	-3.784947	1.821053	-1.514588
H	-5.270496	0.972437	-1.115658
H	-4.286291	1.649683	0.172244
H	-5.281204	-1.227318	-0.012603
H	-3.795576	-2.086316	0.363127
H	-4.241733	-0.656405	1.292859
H	-2.084956	2.101963	-0.053101
H	-1.647071	-2.126483	-0.241542
H	2.337874	1.258519	1.016167
H	4.375709	-0.525465	-1.522738
H	3.785058	1.081288	-1.151020
H	4.058105	-0.795617	2.129095
H	5.149313	-0.975755	0.755273
H	4.656300	0.633070	1.276631
H	1.523919	0.485287	-2.046502
H	2.746660	0.074493	-3.231617
H	2.028616	-1.193840	-2.246769

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	1.210702
O2	N7	1.208850
O3	N6	1.218982
O4	N7	1.208708
N5	C14	1.345948
N5	H34	1.010291
N5	C13	1.466427
N6	C17	1.437341
N7	C18	1.451096
C8	C9	1.522291
C8	C11	1.526676
C8	C10	1.533508
C8	C12	1.533195
C9	C15	1.377209
C9	C16	1.394661
C10	H25	1.091664
C10	H23	1.091520
C10	H24	1.092011
C11	H26	1.091856
C11	H27	1.091057
C11	H28	1.091903
C12	H29	1.091893
C12	H30	1.091312
C12	H31	1.091596
C13	H22	1.086752
C13	C20	1.518769
C13	C19	1.529100
C14	C17	1.423473
C14	C18	1.419000
C15	H32	1.079501
C15	C17	1.396022
C16	H33	1.082737
C16	C18	1.375417
C19	C21	1.521377
C19	H36	1.094732
C19	H35	1.093783
C20	H38	1.089644
C20	H37	1.090205
C20	H39	1.092484
C21	H40	1.090927
C21	H41	1.090889
C21	H42	1.092688

Solvation input


CPCM Dielectric	-0.02356393Eh
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	-1011.22575149	Eh
Nuclear Repulsion	1831.50169585	Eh
Electronic Energy	-2842.72744733	Eh
One Electron Energy	-5013.78691378	Eh
Two Electron Energy	2171.05946644	Eh
Potential Energy	-2018.22698083	Eh
Kinetic Energy	1007.00122934	Eh
Virial Ratio	2.00419515
Dispersion correction	-0.022256957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22079	6.51121	-0.70958
y	-4.12646	3.70970	-0.41676
z	-13.37029	12.23704	-1.13325
μ [Debye]			3.55984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.22575149	Eh
Final Single Point Energy	-1011.24800844
CPCM Dielectric	-0.02356393	Eh
Nuclear Repulsion	1831.50169585	Eh
Dispersion correction	-0.022256957	Eh

Report data

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