isoxaben_CONF39_gas

Title:	isoxaben_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371528
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_CONF39_gas
O	1.248237	1.155808	2.098840
O	-3.210503	1.421584	1.674274
O	-1.494803	-1.591190	1.647358
O	-2.850620	1.637777	-1.364255
N	2.438017	0.772565	1.537765
N	-0.967811	1.407190	1.645963
C	3.240299	-0.127842	-0.585104
C	4.521262	0.717253	-0.450069
C	3.578780	-1.566403	-0.137172
C	2.161591	0.414632	0.317521
C	2.759273	-0.131430	-2.036498
C	4.399797	2.171889	-0.879638
C	2.408122	-2.535815	-0.062915
C	0.781830	0.573122	0.030263
C	0.274268	1.034222	1.202783
C	-2.199088	0.985360	1.191774
C	-2.184306	-0.028456	0.093838
C	-1.842281	-1.349034	0.374076
C	-2.564066	0.338870	-1.194352
C	-1.861402	-2.306975	-0.636227
C	-2.583623	-0.613461	-2.212013
C	-2.232666	-1.919173	-1.912759
C	-1.151603	-2.901959	2.023893
C	-3.316474	2.075320	-2.616126
H	4.851658	0.680396	0.590124
H	5.305336	0.230042	-1.038624
H	4.334624	-1.961102	-0.823667
H	2.464832	0.862761	-2.372571
H	1.902919	-0.789322	-2.186435
H	3.558090	-0.480326	-2.693372
H	4.178643	2.274498	-1.942184
H	3.621441	2.691667	-0.320910
H	5.336433	2.698638	-0.696088
H	2.756738	-3.524743	0.236418
H	1.668619	-2.211536	0.669987
H	1.895839	-2.649626	-1.018614
H	-0.999016	2.008843	2.457662
H	-1.595310	-3.336694	-0.446693
H	-2.864802	-0.356042	-3.222947
H	-2.247950	-2.659295	-2.701907
H	-1.976082	-3.602615	1.863946
H	-0.924775	-2.866401	3.086413
H	-0.268567	-3.264134	1.490072
H	-3.539362	3.133740	-2.507243
H	-2.564391	1.955349	-3.401916
H	-4.229851	1.555272	-2.918420
H	0.271185	0.384803	-0.895281
H	4.054050	-1.513134	0.845703

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	C15	1.329029
O1	N5	1.370130
O2	C16	1.202521
O3	C18	1.341875
O3	C23	1.406300
O4	C19	1.340947
O4	C24	1.405576
N5	C10	1.301354
N6	C15	1.370501
N6	H37	1.010849
N6	C16	1.378503
C7	C9	1.544238
C7	C11	1.529033
C7	C8	1.540547
C7	C10	1.507521
C8	H26	1.094780
C8	C12	1.521594
C8	H25	1.092026
C9	H48	1.093052
C9	C13	1.521747
C9	H27	1.094698
C10	C14	1.418230
C11	H30	1.091476
C11	H29	1.090250
C11	H28	1.089980
C12	H32	1.090039
C12	H33	1.090157
C12	H31	1.090157
C13	H34	1.090464
C13	H35	1.090489
C13	H36	1.090297
C14	C15	1.358321
C14	H47	1.073710
C16	C17	1.494492
C17	C19	1.392329
C17	C18	1.392638
C18	C20	1.392382
C19	C21	1.393898
C20	C22	1.384833
C20	H38	1.080301
C21	C22	1.384777
C21	H39	1.080423
C22	H40	1.082021
C23	H42	1.087044
C23	H43	1.093567
C23	H41	1.093740
C24	H45	1.094298
C24	H44	1.087100
C24	H46	1.093659

Total SCF energy

	Value	Units
Total Energy	-1110.82590617	Eh
Nuclear Repulsion	2231.12128860	Eh
Electronic Energy	-3341.94719477	Eh
One Electron Energy	-5946.25151813	Eh
Two Electron Energy	2604.30432337	Eh
Potential Energy	-2216.91912725	Eh
Kinetic Energy	1106.09322108	Eh
Virial Ratio	2.00427874
Dispersion correction	-0.026664259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.68701	-23.56485	0.12215
y	-9.99655	8.95332	-1.04323
z	-16.85822	15.26663	-1.59159
μ [Debye]			4.84704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82590617	Eh
Final Single Point Energy	-1110.85257043
Nuclear Repulsion	2231.1212886	Eh
Dispersion correction	-0.026664259	Eh

Report data

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