naproanilide_CONF35_gas

Title:	naproanilide_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379332
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
naproanilide_CONF35_gas
O	0.271303	-1.929661	0.596909
O	-2.450377	-1.674758	-1.659781
N	-2.021409	-0.536833	0.277194
C	-0.677934	-2.478369	-0.292952
C	3.268866	0.116363	0.581540
C	3.228082	0.696031	-0.711852
C	1.217505	-1.076129	0.121539
C	2.248906	-0.772102	0.972623
C	2.154863	0.361638	-1.561493
C	1.168373	-0.499561	-1.167237
C	-1.807858	-1.504353	-0.647363
C	-1.262831	-3.714950	0.368321
C	4.344222	0.447203	1.440234
C	4.253688	1.585913	-1.104084
C	5.320726	1.310800	1.033567
C	5.277280	1.888599	-0.252564
C	-2.988348	0.475087	0.290148
C	-3.940197	0.654204	-0.712776
C	-2.978140	1.343750	1.382205
C	-4.855871	1.690322	-0.604127
C	-3.899741	2.370435	1.476247
C	-4.847780	2.552241	0.480501
H	2.279170	-1.225764	1.955883
H	2.108524	0.802019	-2.549789
H	0.363571	-0.715888	-1.856316
H	-1.746035	-3.470005	1.314349
H	-0.480940	-4.448606	0.559860
H	-2.004565	-4.167585	-0.287159
H	4.382381	0.004666	2.428074
H	4.215464	2.026822	-2.092827
H	-1.385928	-0.534486	1.060070
H	6.136369	1.556046	1.700961
H	6.057471	2.572050	-0.559655
H	-3.968843	-0.001214	-1.567134
H	-2.240410	1.216544	2.166657
H	-5.588137	1.820530	-1.390141
H	-3.873975	3.030484	2.333078
H	-5.569224	3.354827	0.550115
H	-0.205463	-2.770058	-1.237324

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	C7	1.360070
O1	C4	1.412085
O2	C11	1.211139
N3	C17	1.399686
N3	H31	1.008333
N3	C11	1.355177
C4	C11	1.533311
C4	C12	1.519381
C4	H39	1.095513
C5	C8	1.408060
C5	C13	1.415345
C5	C6	1.417936
C6	C9	1.409080
C6	C14	1.413366
C7	C10	1.412724
C7	C8	1.371337
C8	H23	1.083294
C9	H24	1.082964
C9	C10	1.367576
C10	H25	1.081357
C12	H27	1.089170
C12	H28	1.088440
C12	H26	1.090162
C13	C15	1.365554
C13	H29	1.083108
C14	H30	1.083270
C14	C16	1.365447
C15	H32	1.082051
C15	C16	1.410628
C16	H33	1.081715
C17	C18	1.394258
C17	C19	1.395445
C18	C20	1.387013
C18	H34	1.077182
C19	H35	1.084339
C19	C21	1.382850
C20	C22	1.385420
C20	H36	1.082121
C21	H37	1.081891
C21	C22	1.386846
C22	H38	1.081421

Total SCF energy

	Value	Units
Total Energy	-939.55444286	Eh
Nuclear Repulsion	1646.59232451	Eh
Electronic Energy	-2586.14676737	Eh
One Electron Energy	-4544.09653666	Eh
Two Electron Energy	1957.94976929	Eh
Potential Energy	-1875.01495776	Eh
Kinetic Energy	935.46051490	Eh
Virial Ratio	2.00437638
Dispersion correction	-0.016506308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36204	1.85228	0.49024
y	-0.90776	1.07631	0.16855
z	2.21836	-1.51584	0.70253
μ [Debye]			2.21922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.55444286	Eh
Final Single Point Energy	-939.57094917
Nuclear Repulsion	1646.59232451	Eh
Dispersion correction	-0.016506308	Eh

Report data

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