isoxaben_CONF76_gas

Title:	isoxaben_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371522
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_CONF76_gas
O	1.074488	2.216068	1.207860
O	-3.124415	0.897355	2.068852
O	-2.338332	-2.016765	1.644486
O	-1.822011	1.685289	-1.074969
N	2.254672	1.937100	0.567251
N	-0.935341	1.291072	1.772100
C	3.254206	0.044061	-0.630215
C	3.733793	-1.181794	0.175945
C	2.683304	-0.470358	-1.968284
C	2.149925	0.716133	0.134152
C	4.416955	1.002561	-0.880523
C	4.253747	-0.889334	1.575873
C	2.092505	0.592179	-2.883143
C	0.902568	0.141279	0.496151
C	0.281853	1.148787	1.158077
C	-2.128166	0.690570	1.428354
C	-2.096695	-0.201621	0.229172
C	-2.254153	-1.577280	0.380168
C	-1.970755	0.351933	-1.043260
C	-2.270590	-2.403910	-0.742227
C	-1.988893	-0.466655	-2.169190
C	-2.139584	-1.832226	-1.996621
C	-2.545901	-3.387272	1.876154
C	-1.684122	2.328009	-2.318603
H	2.910108	-1.899154	0.246378
H	4.514240	-1.680944	-0.407114
H	3.484381	-1.000005	-2.493333
H	4.109499	1.877941	-1.450197
H	5.201955	0.491373	-1.441273
H	4.849492	1.371856	0.047475
H	3.495782	-0.413739	2.198504
H	4.549394	-1.814844	2.070313
H	5.127038	-0.237782	1.563800
H	1.657635	0.129762	-3.769688
H	1.302007	1.153379	-2.383133
H	2.840733	1.307021	-3.223846
H	-1.004520	1.990038	2.498735
H	-2.384732	-3.474622	-0.654701
H	-1.890553	-0.061455	-3.165733
H	-2.154943	-2.472353	-2.868763
H	-3.475020	-3.744241	1.422797
H	-2.616005	-3.509327	2.954016
H	-1.715953	-3.998654	1.508632
H	-0.799360	1.984499	-2.861553
H	-2.565816	2.188397	-2.950401
H	-1.570800	3.387785	-2.105392
H	0.544756	-0.852854	0.299618
H	1.915850	-1.222091	-1.759592

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	1.371509
O1	C15	1.330352
O2	C16	1.202294
O3	C18	1.341169
O3	C23	1.405363
O4	C19	1.342002
O4	C24	1.406673
N5	C10	1.299733
N6	H37	1.010613
N6	C15	1.370704
N6	C16	1.378983
C7	C8	1.543573
C7	C9	1.543044
C7	C11	1.527534
C7	C10	1.501790
C8	C12	1.521737
C8	H25	1.094542
C8	H26	1.094626
C9	H48	1.094368
C9	H27	1.094498
C9	C13	1.521511
C10	C14	1.420352
C11	H30	1.088415
C11	H28	1.088737
C11	H29	1.091778
C12	H33	1.089634
C12	H32	1.090159
C12	H31	1.090124
C13	H34	1.090368
C13	H36	1.089460
C13	H35	1.090799
C14	H47	1.074688
C14	C15	1.355915
C16	C17	1.495003
C17	C18	1.392850
C17	C19	1.393329
C18	C20	1.394044
C19	C21	1.392169
C20	C22	1.384734
C20	H38	1.080330
C21	H39	1.080257
C21	C22	1.384656
C22	H40	1.081957
C23	H43	1.094383
C23	H42	1.087014
C23	H41	1.093719
C24	H46	1.086934
C24	H44	1.093434
C24	H45	1.093638

Total SCF energy

	Value	Units
Total Energy	-1110.82703233	Eh
Nuclear Repulsion	2238.97390509	Eh
Electronic Energy	-3349.80093742	Eh
One Electron Energy	-5961.94983364	Eh
Two Electron Energy	2612.14889622	Eh
Potential Energy	-2216.92311313	Eh
Kinetic Energy	1106.09608080	Eh
Virial Ratio	2.00427716
Dispersion correction	-0.026927420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.47792	-24.21898	0.25894
y	-10.76653	9.31713	-1.44940
z	-15.02478	13.78614	-1.23864
μ [Debye]			4.89059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82703233	Eh
Final Single Point Energy	-1110.85395975
Nuclear Repulsion	2238.97390509	Eh
Dispersion correction	-0.026927420	Eh

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