desmedipham_CONF27_gas

Title:	desmedipham_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402897
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF27_gas
O	1.025347	1.444022	0.884567
O	-4.855111	-1.319388	-0.343240
O	1.508975	0.333555	-1.024539
O	-2.770798	-1.554544	0.471385
N	-3.560031	0.454903	-0.303890
N	2.939988	0.374054	0.768956
C	-2.473883	1.313400	-0.139411
C	-0.206992	1.833241	0.405822
C	-1.218864	0.895788	0.294386
C	-2.680140	2.661091	-0.442149
C	-0.394419	3.169226	0.107821
C	-1.650756	3.573424	-0.315742
C	4.027825	-0.394473	0.344646
C	5.103535	-0.501318	1.226995
C	4.090414	-1.049119	-0.884114
C	1.803842	0.671322	0.085278
C	-3.638545	-0.875395	-0.010333
C	6.220115	-1.245807	0.893343
C	5.217921	-1.790965	-1.203247
C	6.286738	-1.898193	-0.328259
C	-5.117991	-2.704042	-0.111655
C	-6.530757	-2.983557	-0.564941
H	-1.030755	-0.136678	0.541340
H	-3.654402	2.998393	-0.776193
H	0.419695	3.873629	0.207601
H	-1.829303	4.613019	-0.554731
H	-4.391726	0.868569	-0.692051
H	3.007738	0.756415	1.698096
H	5.067910	0.003597	2.186040
H	3.274971	-0.986124	-1.585663
H	7.040856	-1.313263	1.595094
H	5.251972	-2.294857	-2.160284
H	7.158105	-2.481208	-0.593047
H	-4.994538	-2.935160	0.948706
H	-4.401976	-3.316432	-0.664061
H	-6.659743	-2.776383	-1.626871
H	-7.255778	-2.390679	-0.008095
H	-6.763447	-4.035276	-0.400082

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	C8	1.378168
O1	C16	1.357197
O2	C17	1.337157
O2	C21	1.428287
O3	C16	1.196966
O4	C17	1.202614
N5	C17	1.364563
N5	C7	1.394198
N5	H27	1.006730
N6	C13	1.397878
N6	H28	1.007021
N6	C16	1.358901
C7	C9	1.391996
C7	C10	1.396590
C8	C11	1.381589
C8	C9	1.383879
C9	H23	1.078127
C10	C12	1.381290
C10	H24	1.083764
C11	H25	1.081167
C11	C12	1.386061
C12	H26	1.081551
C13	C14	1.395388
C13	C15	1.393675
C14	C18	1.382873
C14	H29	1.084424
C15	C19	1.386886
C15	H30	1.077537
C18	C20	1.386491
C18	H31	1.081952
C19	H32	1.082121
C19	C20	1.385450
C20	H33	1.081342
C21	H34	1.092255
C21	C22	1.509803
C21	H35	1.092177
C22	H36	1.089612
C22	H38	1.089695
C22	H37	1.089604

Total SCF energy

	Value	Units
Total Energy	-1029.88946656	Eh
Nuclear Repulsion	1647.70970130	Eh
Electronic Energy	-2677.59916786	Eh
One Electron Energy	-4674.03317851	Eh
Two Electron Energy	1996.43401065	Eh
Potential Energy	-2055.53489324	Eh
Kinetic Energy	1025.64542668	Eh
Virial Ratio	2.00413792
Dispersion correction	-0.013805742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.54555	8.64584	-0.89971
y	-8.59913	8.97084	0.37170
z	-1.60061	1.97135	0.37075
μ [Debye]			2.64774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88946656	Eh
Final Single Point Energy	-1029.9032723
Nuclear Repulsion	1647.7097013	Eh
Dispersion correction	-0.013805742	Eh

Report data

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