desmedipham_CONF16_gas

Title:	desmedipham_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/245318
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF16_gas
O	0.975638	1.542227	-0.633377
O	-4.936388	-1.291879	0.265298
O	1.441069	0.228260	1.146866
O	-2.821278	-1.486117	-0.488660
N	-3.630745	0.468136	0.394958
N	2.881133	0.451269	-0.626008
C	-2.535869	1.329276	0.334296
C	-0.259289	1.886652	-0.128282
C	-1.276565	0.948118	-0.120384
C	-2.740283	2.642566	0.763306
C	-0.444806	3.188223	0.296515
C	-1.705051	3.556675	0.740493
C	3.955981	-0.376787	-0.289280
C	3.995521	-1.183463	0.846448
C	5.041755	-0.384132	-1.165797
C	1.743673	0.681663	0.081274
C	-3.705671	-0.837105	0.005328
C	5.110148	-1.974893	1.080785
C	6.145200	-1.179867	-0.917678
C	6.188665	-1.983767	0.211259
C	-5.220506	-2.647499	-0.083686
C	-5.546791	-2.811452	-1.552510
H	-1.089695	-0.057099	-0.462357
H	-3.717521	2.951793	1.115392
H	0.373531	3.894479	0.276273
H	-1.882320	4.569046	1.077289
H	-4.472376	0.856649	0.787786
H	2.956280	0.930905	-1.508247
H	3.172234	-1.199923	1.541392
H	5.024485	0.239750	-2.052657
H	5.125887	-2.597473	1.965785
H	6.973907	-1.167670	-1.613209
H	7.049689	-2.607458	0.408796
H	-6.079904	-2.911720	0.531830
H	-4.389299	-3.293394	0.203743
H	-6.369375	-2.161985	-1.851687
H	-5.850939	-3.841327	-1.742663
H	-4.684871	-2.598898	-2.182331

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	1.377967
O1	C16	1.356899
O2	C21	1.428362
O2	C17	1.337561
O3	C16	1.196925
O4	C17	1.203076
N5	C7	1.394272
N5	C17	1.364214
N5	H27	1.006777
N6	C13	1.397985
N6	C16	1.359097
N6	H28	1.006997
C7	C10	1.396626
C7	C9	1.392071
C8	C9	1.384109
C8	C11	1.381650
C9	H23	1.078113
C10	C12	1.381239
C10	H24	1.083780
C11	C12	1.386034
C11	H25	1.081149
C12	H26	1.081550
C13	C15	1.395436
C13	C14	1.393617
C14	C18	1.386964
C14	H29	1.077506
C15	C19	1.382877
C15	H30	1.084457
C18	C20	1.385407
C18	H31	1.082164
C19	C20	1.386594
C19	H32	1.081974
C20	H33	1.081376
C21	C22	1.513534
C21	H35	1.091192
C21	H34	1.089604
C22	H37	1.090553
C22	H36	1.089935
C22	H38	1.088467

Total SCF energy

	Value	Units
Total Energy	-1029.88913558	Eh
Nuclear Repulsion	1656.04418501	Eh
Electronic Energy	-2685.93332059	Eh
One Electron Energy	-4690.72767226	Eh
Two Electron Energy	2004.79435167	Eh
Potential Energy	-2055.53246741	Eh
Kinetic Energy	1025.64333183	Eh
Virial Ratio	2.00413965
Dispersion correction	-0.014116469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.51654	6.66827	-0.84826
y	-8.34529	8.77757	0.43229
z	-3.23990	2.77557	-0.46433
μ [Debye]			2.69242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88913558	Eh
Nuclear Repulsion	1656.04418501	Eh
Dispersion correction	-0.014116469	Eh

Report data

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