iprovalicarb_CONF194_gas

Title:	iprovalicarb_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399126
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF194_gas
O	2.417352	-1.645320	0.995520
O	0.994815	3.097468	0.965283
O	0.155276	1.876935	-0.737425
N	0.470869	-1.109074	-0.026193
N	2.180154	1.405599	0.185257
C	2.430926	0.193656	-0.571690
C	3.926678	-0.010722	-0.813518
C	1.790322	-0.969842	0.203077
C	-0.388550	-1.981146	0.758867
C	4.161324	-1.247326	-1.675523
C	4.550337	1.214942	-1.474851
C	-1.744665	-2.064021	0.100856
C	-0.517632	-1.505602	2.206964
C	1.028627	2.106247	0.071694
C	-2.486810	-0.912177	-0.156496
C	-2.303212	-3.288758	-0.232495
C	-4.308630	-2.221053	-1.060979
C	-3.742532	-0.991261	-0.731060
C	-3.566961	-3.366226	-0.802397
C	-0.157190	3.955084	0.982497
C	-5.679665	-2.293631	-1.667044
C	0.310939	5.285399	1.537281
C	-1.261740	3.335176	1.818878
H	1.940279	0.312380	-1.542029
H	4.409431	-0.180369	0.154671
H	0.060274	-2.978095	0.764268
H	3.677167	-1.144586	-2.649741
H	3.791836	-2.155586	-1.203628
H	5.227487	-1.386144	-1.856764
H	5.612275	1.047309	-1.657647
H	4.081065	1.423516	-2.438944
H	4.461113	2.114444	-0.866790
H	0.031648	-0.467909	-0.668754
H	2.766498	1.586389	0.984590
H	-1.171765	-2.176291	2.764332
H	0.452730	-1.488758	2.699401
H	-0.949149	-0.504507	2.251616
H	-2.081343	0.065212	0.083386
H	-1.745221	-4.199081	-0.047468
H	-4.294035	-0.078984	-0.927136
H	-3.976939	-4.337033	-1.054395
H	-0.512398	4.092757	-0.041340
H	-5.920335	-3.303353	-1.996903
H	-6.445425	-1.992785	-0.949865
H	-5.770546	-1.633849	-2.530695
H	1.113255	5.707631	0.932687
H	-0.515069	5.996549	1.539104
H	0.669397	5.187219	2.562888
H	-2.126797	3.998446	1.844418
H	-0.933571	3.173596	2.846628
H	-1.591816	2.382664	1.405625

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	1.215485
O2	C14	1.334977
O2	C20	1.436286
O3	C14	1.212435
N4	H33	1.008411
N4	C8	1.346442
N4	C9	1.454452
N5	H34	1.007679
N5	C14	1.352708
N5	C6	1.450745
C6	H24	1.093795
C6	C7	1.528897
C6	C8	1.537649
C7	C10	1.525549
C7	H25	1.095089
C7	C11	1.525963
C9	C13	1.529637
C9	C12	1.509601
C9	H26	1.093334
C10	H29	1.090331
C10	H27	1.092732
C10	H28	1.088183
C11	H32	1.089405
C11	H30	1.090517
C11	H31	1.092334
C12	C16	1.386751
C12	C15	1.394186
C13	H37	1.091051
C13	H35	1.090125
C13	H36	1.088292
C15	H38	1.085005
C15	C18	1.383190
C16	C19	1.388471
C16	H39	1.083641
C17	C19	1.388654
C17	C21	1.500773
C17	C18	1.393450
C18	H40	1.083905
C19	H41	1.083536
C20	H42	1.092414
C20	C23	1.517844
C20	C22	1.515476
C21	H44	1.091441
C21	H43	1.089159
C21	H45	1.090626
C22	H48	1.090872
C22	H46	1.089736
C22	H47	1.089966
C23	H51	1.089499
C23	H49	1.090368
C23	H50	1.090905

Total SCF energy

	Value	Units
Total Energy	-1038.13813331	Eh
Nuclear Repulsion	2020.73534757	Eh
Electronic Energy	-3058.87348088	Eh
One Electron Energy	-5426.35309884	Eh
Two Electron Energy	2367.47961796	Eh
Potential Energy	-2071.58469700	Eh
Kinetic Energy	1033.44656369	Eh
Virial Ratio	2.00453973
Dispersion correction	-0.024995220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40319	-1.01649	-0.61330
y	7.78244	-6.94275	0.83969
z	0.05738	-0.09461	-0.03723
μ [Debye]			2.64469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13813331	Eh
Final Single Point Energy	-1038.16312853
Nuclear Repulsion	2020.73534757	Eh
Dispersion correction	-0.024995220	Eh

Report data

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