desmedipham_CONF2_gas

Title:	desmedipham_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/245314
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF2_gas
O	1.273389	1.387295	-0.539113
O	-4.821497	-1.835974	-0.030521
O	1.683985	-0.371334	0.829283
O	-5.191666	0.351384	0.367718
N	-3.092735	-0.484134	-0.026667
N	3.312430	0.590489	-0.467998
C	-2.274062	0.642042	0.061862
C	-0.046442	1.513421	-0.170313
C	-0.928911	0.453895	-0.257165
C	-2.720375	1.905071	0.448096
C	-0.471893	2.772074	0.216823
C	-1.812239	2.949036	0.514460
C	4.453667	-0.170152	-0.194073
C	4.473615	-1.273367	0.656797
C	5.632824	0.219435	-0.830175
C	2.058474	0.440865	0.032060
C	-4.445757	-0.561352	0.125930
C	5.662182	-1.961527	0.850753
C	6.809467	-0.477416	-0.625328
C	6.833414	-1.576893	0.218901
C	-6.216123	-2.125480	0.070080
C	-6.960315	-1.829228	-1.214008
H	-0.578756	-0.520869	-0.571212
H	-3.755482	2.075585	0.691748
H	0.230520	3.592082	0.274887
H	-2.163734	3.927035	0.814672
H	-2.624536	-1.353876	-0.222495
H	3.437390	1.348933	-1.118660
H	3.579771	-1.595061	1.165216
H	5.631430	1.077534	-1.492996
H	5.663372	-2.816477	1.513850
H	7.710747	-0.155341	-1.129595
H	7.751541	-2.124525	0.381372
H	-6.655871	-1.582521	0.908093
H	-6.257124	-3.189633	0.300297
H	-7.994537	-2.161931	-1.118861
H	-6.518612	-2.356894	-2.059189
H	-6.973518	-0.763373	-1.434368

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	1.376181
O1	C16	1.355849
O2	C21	1.427906
O2	C17	1.338028
O3	C16	1.198113
O4	C17	1.203299
N5	C7	1.395111
N5	C17	1.363788
N5	H27	1.006981
N6	C13	1.398582
N6	C16	1.358253
N6	H28	1.007082
C7	C9	1.395209
C7	C10	1.394136
C8	C11	1.383868
C8	C9	1.381626
C9	H23	1.082312
C10	C12	1.385272
C10	H24	1.076981
C11	C12	1.384352
C11	H25	1.081281
C12	H26	1.081738
C13	C15	1.395283
C13	C14	1.393363
C14	C18	1.387038
C14	H29	1.077466
C15	C19	1.382770
C15	H30	1.084282
C18	C20	1.385267
C18	H31	1.081961
C19	C20	1.386415
C19	H32	1.081815
C20	H33	1.081321
C21	C22	1.513430
C21	H34	1.091077
C21	H35	1.089542
C22	H36	1.090578
C22	H37	1.089892
C22	H38	1.088476

Total SCF energy

	Value	Units
Total Energy	-1029.88943072	Eh
Nuclear Repulsion	1629.15745352	Eh
Electronic Energy	-2659.04688424	Eh
One Electron Energy	-4636.59334228	Eh
Two Electron Energy	1977.54645803	Eh
Potential Energy	-2055.53047044	Eh
Kinetic Energy	1025.64103972	Eh
Virial Ratio	2.00414218
Dispersion correction	-0.013937809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.09637	9.50062	0.40426
y	-6.11709	5.81357	-0.30352
z	-2.84104	2.05668	-0.78436
μ [Debye]			2.37188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88943072	Eh
Nuclear Repulsion	1629.15745352	Eh
Dispersion correction	-0.013937809	Eh

Report data

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