napropamide_CONF36_gas

Title:	napropamide_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379279
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_CONF36_gas
O	0.155482	-1.217256	0.060221
O	-1.403705	-0.071185	-1.814514
N	-3.046501	0.393857	-0.339317
C	-1.226616	-1.172497	0.289935
C	-1.897703	-0.225269	-0.720440
C	-3.685032	1.290982	-1.290199
C	-3.756277	0.158807	0.904298
C	0.924289	-0.152226	0.354850
C	2.321978	-0.352584	0.160024
C	-1.738930	-2.590101	0.082608
C	3.211365	0.706775	0.465559
C	-4.616931	0.571636	-2.253057
C	-3.484260	1.207385	1.973314
C	0.457897	1.046560	0.829661
C	2.844527	-1.570483	-0.328348
C	2.700927	1.932503	0.953322
C	1.358747	2.088746	1.126256
C	4.596568	0.507803	0.274066
C	4.192153	-1.729930	-0.501091
C	5.078746	-0.681238	-0.196140
H	-1.412433	-0.856320	1.324634
H	-4.237849	2.039835	-0.718159
H	-2.914295	1.824547	-1.843566
H	-4.825217	0.136701	0.676802
H	-3.531937	-0.833795	1.291689
H	-1.248515	-3.277175	0.771127
H	-1.539475	-2.916365	-0.937373
H	-2.813705	-2.653136	0.251122
H	-5.101967	1.286630	-2.918176
H	-4.063903	-0.136461	-2.867697
H	-5.402482	0.028630	-1.724893
H	-3.699031	2.212357	1.609583
H	-4.109837	1.031628	2.848678
H	-2.444286	1.187282	2.299835
H	-0.597966	1.231496	0.967275
H	2.173193	-2.380893	-0.572354
H	3.386090	2.738725	1.182040
H	0.962963	3.026377	1.493778
H	5.275144	1.319352	0.506560
H	4.579455	-2.667363	-0.877715
H	6.142852	-0.817922	-0.337355

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	1.346165
O1	C4	1.401773
O2	C5	1.210278
N3	C6	1.454899
N3	C5	1.359525
N3	C7	1.451072
C4	H21	1.097769
C4	C5	1.538979
C4	C10	1.521529
C6	H22	1.092528
C6	H23	1.088550
C6	C12	1.520852
C7	H25	1.088880
C7	H24	1.093104
C7	C13	1.521941
C8	C14	1.371151
C8	C9	1.425354
C9	C15	1.412389
C9	C11	1.416546
C10	H28	1.089730
C10	H27	1.089308
C10	H26	1.089328
C11	C16	1.414521
C11	C18	1.412461
C12	H29	1.090348
C12	H31	1.091285
C12	H30	1.088588
C13	H34	1.090214
C13	H32	1.090136
C13	H33	1.090183
C14	C17	1.409131
C14	H35	1.080734
C15	C19	1.367976
C15	H36	1.080274
C16	C17	1.362265
C16	H37	1.082476
C17	H38	1.082067
C18	H39	1.083112
C18	C20	1.366531
C19	C20	1.406697
C19	H40	1.081956
C20	H41	1.082102

Total SCF energy

	Value	Units
Total Energy	-865.74484584	Eh
Nuclear Repulsion	1560.36400344	Eh
Electronic Energy	-2426.10884928	Eh
One Electron Energy	-4273.62066630	Eh
Two Electron Energy	1847.51181701	Eh
Potential Energy	-1727.60945087	Eh
Kinetic Energy	861.86460503	Eh
Virial Ratio	2.00450215
Dispersion correction	-0.019314249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.82764	22.29089	-1.53675
y	1.49352	-1.43856	0.05496
z	2.60122	-1.53768	1.06354
μ [Debye]			4.75238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74484584	Eh
Final Single Point Energy	-865.76416009
Nuclear Repulsion	1560.36400344	Eh
Dispersion correction	-0.019314249	Eh

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