desmedipham_CONF2_water

Title:	desmedipham_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402872
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_CONF2_water
O	1.252394	1.411438	-0.692456
O	-4.783865	-1.837267	0.036515
O	1.759515	-0.030272	0.972165
O	-5.158937	0.356056	0.394419
N	-3.061919	-0.476459	0.000791
N	3.270470	0.537898	-0.652819
C	-2.254023	0.657852	0.074677
C	-0.048466	1.553229	-0.245430
C	-0.924762	0.488034	-0.314866
C	-2.681114	1.910044	0.518902
C	-0.450730	2.800703	0.195955
C	-1.776663	2.960321	0.566833
C	4.403982	-0.194753	-0.274989
C	4.350435	-1.361421	0.485184
C	5.636233	0.263957	-0.739779
C	2.078206	0.571127	-0.024434
C	-4.406863	-0.565653	0.162115
C	5.524733	-2.041999	0.777064
C	6.798519	-0.429956	-0.448512
C	6.751560	-1.587322	0.316786
C	-6.186341	-2.137848	0.109107
C	-6.890320	-1.888111	-1.203411
H	-0.588087	-0.473235	-0.683987
H	-3.698870	2.079366	0.827564
H	0.248311	3.624715	0.239516
H	-2.117892	3.927221	0.911107
H	-2.586210	-1.336712	-0.231111
H	3.394394	1.178636	-1.423968
H	3.411966	-1.755827	0.841555
H	5.683416	1.168913	-1.333496
H	5.470234	-2.947323	1.367206
H	7.744134	-0.058609	-0.820549
H	7.658426	-2.129741	0.547154
H	-6.650523	-1.581610	0.923957
H	-6.221921	-3.194581	0.367199
H	-7.925507	-2.219716	-1.118269
H	-6.427962	-2.449875	-2.015129
H	-6.901757	-0.832418	-1.472324

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	C16	1.354379
O1	C8	1.382814
O2	C17	1.332257
O2	C21	1.436161
O3	C16	1.206836
O4	C17	1.212076
N5	C17	1.357518
N5	C7	1.394567
N5	H27	1.010006
N6	C16	1.348134
N6	H28	1.010234
N6	C13	1.401564
C7	C9	1.395535
C7	C10	1.395610
C8	C11	1.383050
C8	C9	1.381071
C9	H23	1.083346
C10	H24	1.076926
C10	C12	1.386871
C11	H25	1.081458
C11	C12	1.386047
C12	H26	1.081599
C13	C14	1.393501
C13	C15	1.394592
C14	C18	1.388293
C14	H29	1.078555
C15	H30	1.083361
C15	C19	1.384652
C18	H31	1.082058
C18	C20	1.386972
C19	H32	1.081895
C19	C20	1.388302
C20	H33	1.081524
C21	H34	1.090342
C21	H35	1.088376
C21	C22	1.510185
C22	H37	1.090064
C22	H38	1.089464
C22	H36	1.090332

Solvation input


CPCM Dielectric	-0.04146616Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1029.90618117	Eh
Nuclear Repulsion	1631.27293336	Eh
Electronic Energy	-2661.17911453	Eh
One Electron Energy	-4641.68364442	Eh
Two Electron Energy	1980.50452989	Eh
Potential Energy	-2055.49410421	Eh
Kinetic Energy	1025.58792304	Eh
Virial Ratio	2.00421052
Dispersion correction	-0.014079938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10434	9.95569	0.85135
y	-6.77967	6.10617	-0.67350
z	-2.80635	1.27664	-1.52971
μ [Debye]			4.76776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90618117	Eh
Final Single Point Energy	-1029.92026111
CPCM Dielectric	-0.04146616	Eh
Nuclear Repulsion	1631.27293336	Eh
Dispersion correction	-0.014079938	Eh

Report data

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