butralin_CONF14_water

Title:	butralin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378563
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_CONF14_water
O	-0.322421	3.520305	0.594676
O	1.266342	-2.576905	1.353012
O	1.361058	2.630632	1.543732
O	0.504721	-3.212956	-0.537842
N	2.020903	0.154591	0.814276
N	0.323347	2.543968	0.909056
N	0.664434	-2.378024	0.322945
C	-3.524014	-0.082035	-0.764748
C	-2.072442	0.015979	-0.317649
C	-4.268435	-1.066394	0.144311
C	-3.570408	-0.586542	-2.211235
C	-4.229555	1.269988	-0.696121
C	3.098289	-0.523424	0.083589
C	0.706397	0.111631	0.521457
C	-1.487152	1.182863	0.121533
C	-1.266752	-1.121924	-0.298360
C	-0.153284	1.244720	0.526053
C	0.037703	-1.081094	0.140388
C	3.599064	0.360178	-1.059181
C	4.212335	-0.867700	1.055792
C	2.550046	0.640460	-2.123772
H	2.732099	-1.440698	-0.372456
H	-3.842582	-2.070085	0.102201
H	-4.247799	-0.737246	1.184599
H	-5.313598	-1.143578	-0.161120
H	-3.107458	-1.568683	-2.319247
H	-4.605595	-0.676117	-2.545957
H	-3.059235	0.101166	-2.887091
H	-5.261357	1.160094	-1.032307
H	-4.260367	1.667062	0.320244
H	-3.756260	2.015129	-1.338205
H	-2.068552	2.091611	0.160608
H	-1.685775	-2.079600	-0.580214
H	2.325506	1.046179	1.179192
H	4.450469	-0.151703	-1.515452
H	3.987116	1.297856	-0.649593
H	5.028905	-1.365708	0.533952
H	4.615423	0.034159	1.521027
H	3.863996	-1.530088	1.847495
H	2.992434	1.162868	-2.972350
H	2.111646	-0.285586	-2.501078
H	1.736833	1.265744	-1.754426

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	1.212058
O2	N7	1.209498
O3	N6	1.219495
O4	N7	1.209783
N5	H34	1.010384
N5	C14	1.347410
N5	C13	1.467777
N6	C17	1.435937
N7	C18	1.451946
C8	C9	1.522027
C8	C12	1.526586
C8	C11	1.532646
C8	C10	1.532812
C9	C15	1.377339
C9	C16	1.394393
C10	H25	1.091609
C10	H23	1.091109
C10	H24	1.091313
C11	H26	1.091142
C11	H27	1.091639
C11	H28	1.091339
C12	H31	1.091565
C12	H29	1.090740
C12	H30	1.091611
C13	H22	1.087871
C13	C20	1.518158
C13	C19	1.528873
C14	C17	1.422309
C14	C18	1.419492
C15	H32	1.079526
C15	C17	1.395230
C16	H33	1.082666
C16	C18	1.376870
C19	H36	1.094343
C19	C21	1.520642
C19	H35	1.093204
C20	H38	1.091913
C20	H37	1.089548
C20	H39	1.089446
C21	H40	1.090276
C21	H42	1.090281
C21	H41	1.091840

Solvation input


CPCM Dielectric	-0.02841697Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1011.21807404	Eh
Nuclear Repulsion	1830.62385718	Eh
Electronic Energy	-2841.84193122	Eh
One Electron Energy	-5011.94756605	Eh
Two Electron Energy	2170.10563483	Eh
Potential Energy	-2018.22499843	Eh
Kinetic Energy	1007.00692439	Eh
Virial Ratio	2.00418185
Dispersion correction	-0.022190849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06393	6.24740	-0.81653
y	-1.32669	1.12576	-0.20093
z	-13.10346	11.91090	-1.19256
μ [Debye]			3.70902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21807404	Eh
Final Single Point Energy	-1011.24026489
CPCM Dielectric	-0.02841697	Eh
Nuclear Repulsion	1830.62385718	Eh
Dispersion correction	-0.022190849	Eh

Report data

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