isoxaben_CONF119_gas

Title:	isoxaben_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371547
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_CONF119_gas
O	1.772000	-0.939006	-1.112385
O	-1.185528	1.187489	0.804431
O	-2.115667	-2.208409	0.998200
O	-3.249511	1.601236	-1.372912
N	3.073839	-0.602095	-0.839648
N	-0.375394	-0.398006	-0.596115
C	4.294192	0.974235	0.560084
C	4.969818	-0.072919	1.471334
C	5.265218	1.288428	-0.595284
C	3.020067	0.382990	0.009517
C	3.989935	2.245191	1.352532
C	4.133690	-0.580216	2.637758
C	4.768080	2.303499	-1.614576
C	1.680021	0.732252	0.322326
C	0.960441	-0.147836	-0.419891
C	-1.381395	0.250386	0.075442
C	-2.741593	-0.320236	-0.188469
C	-3.096230	-1.558890	0.345955
C	-3.689040	0.436803	-0.878195
C	-4.393080	-2.044270	0.195654
C	-4.987314	-0.044620	-1.034849
C	-5.315931	-1.275067	-0.492227
C	-2.409757	-3.426415	1.637149
C	-4.168909	2.479458	-1.973032
H	5.263139	-0.922427	0.849555
H	5.897930	0.364024	1.854121
H	6.202495	1.644325	-0.155522
H	3.487986	2.997499	0.744106
H	4.918096	2.684331	1.722706
H	3.352807	2.052448	2.215705
H	3.877805	0.211655	3.342057
H	3.203244	-1.038156	2.301318
H	4.685686	-1.337081	3.195538
H	5.490840	2.413381	-2.423260
H	3.824708	1.992295	-2.063381
H	4.622960	3.291956	-1.178537
H	-0.620082	-1.173798	-1.191292
H	-4.692660	-2.997725	0.605844
H	-5.738283	0.518436	-1.569899
H	-6.324702	-1.647712	-0.610684
H	-1.490680	-3.748335	2.120394
H	-2.720773	-4.199648	0.928403
H	-3.185442	-3.312607	2.399592
H	-4.604736	2.061805	-2.885664
H	-4.976390	2.756605	-1.289580
H	-3.610610	3.375080	-2.233495
H	1.315173	1.498881	0.978177
H	5.502460	0.354521	-1.109356

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	1.372108
O1	C15	1.328204
O2	C16	1.203308
O3	C23	1.406515
O3	C18	1.344917
O4	C24	1.405955
O4	C19	1.339341
N5	C10	1.301678
N6	H37	1.007949
N6	C16	1.372384
N6	C15	1.370436
C7	C11	1.528357
C7	C9	1.541585
C7	C8	1.543819
C7	C10	1.508671
C8	C12	1.522171
C8	H26	1.094914
C8	H25	1.092845
C9	H27	1.094779
C9	C13	1.521996
C9	H48	1.092125
C10	C14	1.419703
C11	H29	1.091492
C11	H28	1.090001
C11	H30	1.090023
C12	H33	1.090258
C12	H31	1.090217
C12	H32	1.090243
C13	H34	1.090149
C13	H36	1.090063
C13	H35	1.090057
C14	H47	1.072835
C14	C15	1.357658
C16	C17	1.498465
C17	C19	1.395165
C17	C18	1.394862
C18	C20	1.392840
C19	C21	1.393493
C20	H38	1.080315
C20	C22	1.384380
C21	H39	1.080400
C21	C22	1.384351
C22	H40	1.081904
C23	H41	1.087134
C23	H43	1.093599
C23	H42	1.094048
C24	H45	1.093592
C24	H46	1.087050
C24	H44	1.094201

Total SCF energy

	Value	Units
Total Energy	-1110.83064629	Eh
Nuclear Repulsion	2096.98381319	Eh
Electronic Energy	-3207.81445947	Eh
One Electron Energy	-5678.57697477	Eh
Two Electron Energy	2470.76251530	Eh
Potential Energy	-2216.90952354	Eh
Kinetic Energy	1106.07887725	Eh
Virial Ratio	2.00429605
Dispersion correction	-0.022164584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.43281	-24.17735	-1.74453
y	6.82468	-7.40702	-0.58234
z	6.63257	-6.76482	-0.13225
μ [Debye]			4.68685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.83064629	Eh
Final Single Point Energy	-1110.85281087
Nuclear Repulsion	2096.98381319	Eh
Dispersion correction	-0.022164584	Eh

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