napropamide_CONF12_gas

Title:	napropamide_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379290
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
napropamide_CONF12_gas
O	-0.167794	-1.025662	0.706750
O	-3.068100	-0.765960	-1.148804
N	-2.449812	0.805655	0.339464
C	-1.491475	-1.481733	0.499640
C	-2.400665	-0.442161	-0.183333
C	-3.321058	1.772500	-0.313475
C	-1.850576	1.239937	1.591091
C	0.654077	-0.674533	-0.305545
C	1.978002	-0.347286	0.114713
C	-1.551622	-2.842719	-0.170585
C	2.918024	0.079669	-0.855705
C	-4.768579	1.675183	0.144898
C	-0.676159	2.189647	1.413173
C	0.306858	-0.586420	-1.629006
C	2.377176	-0.424800	1.468116
C	2.533145	0.156930	-2.213770
C	1.261808	-0.170181	-2.578587
C	4.223290	0.419771	-0.435704
C	3.650080	-0.089549	1.840570
C	4.583801	0.339318	0.880022
H	-1.868485	-1.612982	1.520028
H	-2.927398	2.768213	-0.102711
H	-3.259540	1.633842	-1.391580
H	-2.632208	1.731159	2.179410
H	-1.538636	0.382143	2.181223
H	-2.572624	-3.217911	-0.158849
H	-0.927035	-3.541770	0.384568
H	-1.218803	-2.832037	-1.204900
H	-5.193301	0.707017	-0.114165
H	-4.860493	1.815636	1.223093
H	-5.370187	2.445809	-0.337975
H	0.135452	1.727888	0.855901
H	-0.965847	3.100734	0.889042
H	-0.288203	2.485372	2.388280
H	-0.688299	-0.819973	-1.976882
H	1.670324	-0.754377	2.215603
H	3.256448	0.476122	-2.953190
H	0.962724	-0.112257	-3.616773
H	4.939414	0.748931	-1.178714
H	3.942352	-0.156591	2.880198
H	5.587292	0.604603	1.186140

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	1.350372
O1	C4	1.415283
O2	C5	1.217559
N3	C7	1.454048
N3	C6	1.456087
N3	C5	1.353801
C4	H21	1.095698
C4	C5	1.540710
C4	C10	1.518256
C6	C12	1.521477
C6	H23	1.088724
C6	H22	1.091253
C7	H24	1.094699
C7	H25	1.086910
C7	C13	1.520809
C8	C14	1.371085
C8	C9	1.427055
C9	C11	1.416913
C9	C15	1.413169
C10	H28	1.086596
C10	H26	1.087820
C10	H27	1.089484
C11	C18	1.412724
C11	C16	1.413662
C12	H30	1.091183
C12	H31	1.090396
C12	H29	1.088507
C13	H32	1.087422
C13	H34	1.090320
C13	H33	1.090281
C14	H35	1.079769
C14	C17	1.409570
C15	C19	1.367991
C15	H36	1.080277
C16	H37	1.082494
C16	C17	1.362494
C17	H38	1.081960
C18	H39	1.083164
C18	C20	1.366593
C19	H40	1.082009
C19	C20	1.406561
C20	H41	1.082164

Total SCF energy

	Value	Units
Total Energy	-865.74483217	Eh
Nuclear Repulsion	1597.77764441	Eh
Electronic Energy	-2463.52247658	Eh
One Electron Energy	-4348.40553216	Eh
Two Electron Energy	1884.88305558	Eh
Potential Energy	-1727.59739850	Eh
Kinetic Energy	861.85256633	Eh
Virial Ratio	2.00451616
Dispersion correction	-0.021035060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11096	13.14372	0.03276
y	7.08653	-6.48610	0.60043
z	5.01459	-4.11669	0.89790
μ [Debye]			2.74681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74483217	Eh
Final Single Point Energy	-865.76586723
Nuclear Repulsion	1597.77764441	Eh
Dispersion correction	-0.021035060	Eh

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