butralin_CONF5_octanol

Title:	butralin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378569
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_CONF5_octanol
O	-0.307502	3.563747	-0.102794
O	0.494943	-3.263623	0.286114
O	1.489139	2.868439	0.794097
O	1.169962	-2.219596	2.024739
N	2.039508	0.281365	0.772317
N	0.383135	2.665702	0.322443
N	0.623141	-2.259738	0.947397
C	-3.530862	-0.212001	-0.642652
C	-2.075125	-0.037993	-0.231690
C	-4.217292	1.129137	-0.891136
C	-4.286937	-0.948092	0.469771
C	-3.587189	-1.035272	-1.934762
C	3.088415	-0.618984	0.276060
C	0.716193	0.197356	0.531732
C	-1.464116	1.187957	-0.083006
C	-1.289585	-1.154808	0.047622
C	-0.121298	1.319195	0.273017
C	0.019381	-1.034481	0.457259
C	2.934341	-0.928927	-1.217162
C	4.420790	0.040022	0.598061
C	2.940013	0.289112	-2.127082
H	3.074343	-1.562362	0.823134
H	-3.738448	1.697011	-1.691399
H	-5.252491	0.959291	-1.191049
H	-4.240425	1.755688	0.002944
H	-4.261913	-0.386400	1.405452
H	-5.333844	-1.084186	0.190717
H	-3.874189	-1.939209	0.665671
H	-4.623515	-1.180589	-2.246915
H	-3.062067	-0.532413	-2.749025
H	-3.143793	-2.025415	-1.813979
H	-2.029014	2.091481	-0.254640
H	-1.725143	-2.145052	0.002272
H	2.356446	1.231493	0.892613
H	2.019197	-1.501599	-1.390782
H	3.750642	-1.602714	-1.490992
H	5.240109	-0.592116	0.257091
H	4.528068	1.014842	0.119328
H	4.535833	0.179487	1.673514
H	2.819829	-0.016504	-3.167111
H	2.123512	0.976589	-1.898998
H	3.873118	0.849660	-2.062469

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	1.210079
O2	N7	1.208931
O3	N6	1.219346
O4	N7	1.208838
N5	C14	1.347628
N5	H34	1.008793
N5	C13	1.468709
N6	C17	1.438741
N7	C18	1.451212
C8	C9	1.522609
C8	C10	1.526952
C8	C12	1.533133
C8	C11	1.533285
C9	C15	1.377822
C9	C16	1.393687
C10	H23	1.091876
C10	H24	1.091069
C10	H25	1.092007
C11	H26	1.091615
C11	H28	1.091353
C11	H27	1.091974
C12	H31	1.091591
C12	H29	1.092029
C12	H30	1.091625
C13	C20	1.520920
C13	H22	1.090619
C13	C19	1.532813
C14	C17	1.423674
C14	C18	1.417221
C15	C17	1.395398
C15	H32	1.079316
C16	C18	1.376834
C16	H33	1.082751
C19	H36	1.093307
C19	H35	1.093428
C19	C21	1.520397
C20	H39	1.090543
C20	H38	1.091315
C20	H37	1.089561
C21	H42	1.090447
C21	H41	1.091476
C21	H40	1.090645

Solvation input


CPCM Dielectric	-0.02300937Eh
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	-1011.22553725	Eh
Nuclear Repulsion	1833.04249652	Eh
Electronic Energy	-2844.26803376	Eh
One Electron Energy	-5016.86036510	Eh
Two Electron Energy	2172.59233134	Eh
Potential Energy	-2018.22484375	Eh
Kinetic Energy	1006.99930650	Eh
Virial Ratio	2.00419686
Dispersion correction	-0.022334760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.72041	5.90581	-0.81460
y	-3.50945	3.02531	-0.48414
z	-13.60163	12.55638	-1.04525
μ [Debye]			3.58610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.22553725	Eh
Final Single Point Energy	-1011.24787201
CPCM Dielectric	-0.02300937	Eh
Nuclear Repulsion	1833.04249652	Eh
Dispersion correction	-0.022334760	Eh

Report data

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