isoxaben_CONF248_gas

Title:	isoxaben_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371535
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF248_gas
O	1.120331	1.556791	1.130100
O	-0.710861	-1.622382	-0.750785
O	-2.674674	-2.047623	1.742084
O	-2.747489	0.777076	-1.910232
N	2.492497	1.610145	1.098828
N	-0.650325	0.313595	0.427158
C	4.334522	0.286530	0.157217
C	4.575029	0.378511	-1.363640
C	5.217887	1.274344	0.940895
C	2.878227	0.571716	0.418906
C	4.618005	-1.150522	0.613233
C	4.364192	1.758365	-1.968068
C	6.713562	1.152188	0.679455
C	1.770780	-0.203766	-0.026404
C	0.709953	0.481914	0.463771
C	-1.290517	-0.730530	-0.189621
C	-2.783936	-0.642680	-0.088552
C	-3.457913	-1.372326	0.887647
C	-3.497789	0.105167	-1.021220
C	-4.850253	-1.353328	0.935444
C	-4.890176	0.125506	-0.984216
C	-5.540308	-0.606923	-0.005028
C	-3.274728	-2.845817	2.732104
C	-3.386848	1.507178	-2.928069
H	5.591383	0.034926	-1.575656
H	3.916018	-0.337477	-1.863474
H	4.901680	2.296931	0.728168
H	4.435568	-1.268841	1.682139
H	5.653967	-1.427292	0.415620
H	3.989097	-1.870649	0.088509
H	4.501202	1.726750	-3.049047
H	3.359361	2.134416	-1.774677
H	5.069674	2.490269	-1.573896
H	6.974376	1.376146	-0.355698
H	7.259447	1.858597	1.305116
H	7.100884	0.159103	0.909055
H	-1.212767	1.017397	0.878937
H	-5.399217	-1.907350	1.683116
H	-5.468642	0.694770	-1.697370
H	-6.621679	-0.593931	0.027541
H	-3.876040	-2.255133	3.429638
H	-2.462352	-3.313598	3.282494
H	-3.902474	-3.631114	2.301355
H	-4.000814	2.320092	-2.528871
H	-2.597362	1.936809	-3.539584
H	-4.011881	0.869591	-3.559695
H	1.764548	-1.109791	-0.601727
H	5.027126	1.132663	2.007632

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	N5	1.373559
O1	C15	1.329573
O2	C16	1.202625
O3	C23	1.406171
O3	C18	1.341474
O4	C24	1.406350
O4	C19	1.343411
N5	C10	1.299775
N6	H37	1.007860
N6	C15	1.371141
N6	C16	1.371298
C7	C10	1.506853
C7	C11	1.534090
C7	C8	1.542501
C7	C9	1.539565
C8	H26	1.093969
C8	H25	1.093607
C8	C12	1.521112
C9	C13	1.523259
C9	H48	1.092882
C9	H27	1.091295
C10	C14	1.423416
C11	H30	1.090616
C11	H29	1.090353
C11	H28	1.090799
C12	H31	1.090086
C12	H32	1.090183
C12	H33	1.090303
C13	H35	1.090163
C13	H34	1.090744
C13	H36	1.090391
C14	H47	1.073274
C14	C15	1.354911
C16	C17	1.499411
C17	C18	1.392693
C17	C19	1.392383
C18	C20	1.393290
C19	C21	1.393027
C20	H38	1.080424
C20	C22	1.384841
C21	H39	1.080404
C21	C22	1.384895
C22	H40	1.081939
C23	H42	1.087062
C23	H41	1.094092
C23	H43	1.093756
C24	H45	1.087116
C24	H44	1.094140
C24	H46	1.093679

Total SCF energy

	Value	Units
Total Energy	-1110.83090963	Eh
Nuclear Repulsion	2082.95893824	Eh
Electronic Energy	-3193.78984787	Eh
One Electron Energy	-5650.47828018	Eh
Two Electron Energy	2456.68843231	Eh
Potential Energy	-2216.91262778	Eh
Kinetic Energy	1106.08171815	Eh
Virial Ratio	2.00429371
Dispersion correction	-0.022032150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.91145	-29.68592	-1.77447
y	2.67363	-2.71125	-0.03762
z	-4.00132	3.98816	-0.01316
μ [Debye]			4.51147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.83090963	Eh
Final Single Point Energy	-1110.85294178
Nuclear Repulsion	2082.95893824	Eh
Dispersion correction	-0.022032150	Eh

Report data

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