iprovalicarb_CONF349_gas

Title:	iprovalicarb_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399099
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_CONF349_gas
O	1.735473	-2.257864	-1.098652
O	0.800044	3.039700	0.618241
O	0.369578	2.168231	-1.422017
N	0.655319	-1.204488	0.589797
N	1.814255	1.171530	0.030183
C	2.193643	0.068654	-0.818978
C	3.717580	-0.127296	-0.862913
C	1.498182	-1.252018	-0.461709
C	-0.186947	-2.316155	0.984651
C	4.409827	1.085966	-1.471173
C	4.303910	-0.469010	0.504115
C	-1.582114	-2.174994	0.415262
C	-0.187094	-2.458016	2.502403
C	0.941698	2.138650	-0.362801
C	-2.436034	-1.160152	0.837058
C	-2.041910	-3.052885	-0.555832
C	-4.175336	-1.918869	-0.661061
C	-3.708816	-1.034486	0.308238
C	-3.319636	-2.929124	-1.082245
C	-0.156967	4.092821	0.426377
C	-5.545402	-1.761218	-1.252739
C	0.255038	5.214831	1.358468
C	-1.559474	3.586478	0.713350
H	1.853399	0.308965	-1.829484
H	3.884178	-0.983214	-1.519905
H	0.268608	-3.208574	0.554229
H	4.289947	1.977271	-0.852651
H	4.014570	1.316691	-2.461213
H	5.480097	0.904876	-1.577038
H	4.227191	0.361787	1.211497
H	3.825775	-1.340556	0.952497
H	5.366740	-0.694617	0.414616
H	0.456420	-0.300140	0.984076
H	2.313636	1.315851	0.892442
H	-0.810911	-3.297413	2.806832
H	0.824269	-2.629162	2.870834
H	-0.577930	-1.566239	2.996670
H	-2.115419	-0.453538	1.595082
H	-1.391470	-3.843023	-0.911021
H	-4.353216	-0.235949	0.657125
H	-3.652662	-3.631926	-1.836809
H	-0.101957	4.438501	-0.608819
H	-6.259306	-1.384309	-0.520435
H	-5.533112	-1.055261	-2.085665
H	-5.930089	-2.706124	-1.634923
H	1.266792	5.559076	1.145119
H	-0.418095	6.063204	1.236541
H	0.211916	4.902581	2.402867
H	-1.845243	2.786916	0.031234
H	-2.279394	4.396186	0.589823
H	-1.641337	3.222025	1.738964

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	1.213973
O2	C14	1.339552
O2	C20	1.435878
O3	C14	1.204215
N4	H33	1.006410
N4	C8	1.348459
N4	C9	1.449526
N5	H34	1.006827
N5	C14	1.360556
N5	C6	1.442687
C6	H24	1.092995
C6	C7	1.537111
C6	C8	1.534758
C7	C11	1.526210
C7	H25	1.091782
C7	C10	1.523545
C9	C13	1.524367
C9	C12	1.513480
C9	H26	1.090507
C10	H27	1.091497
C10	H29	1.090632
C10	H28	1.090707
C11	H31	1.090528
C11	H32	1.090191
C11	H30	1.093846
C12	C16	1.387490
C12	C15	1.391760
C13	H37	1.091934
C13	H35	1.089225
C13	H36	1.089903
C15	H38	1.084757
C15	C18	1.383986
C16	C19	1.387448
C16	H39	1.083305
C17	C21	1.500672
C17	C19	1.389328
C17	C18	1.392593
C18	H40	1.083806
C19	H41	1.083607
C20	H42	1.092772
C20	C23	1.518474
C20	C22	1.515734
C21	H43	1.089949
C21	H45	1.089448
C21	H44	1.091921
C22	H48	1.090930
C22	H46	1.089802
C22	H47	1.089822
C23	H51	1.091518
C23	H49	1.089149
C23	H50	1.090491

Total SCF energy

	Value	Units
Total Energy	-1038.13615863	Eh
Nuclear Repulsion	2023.79791895	Eh
Electronic Energy	-3061.93407758	Eh
One Electron Energy	-5432.37683248	Eh
Two Electron Energy	2370.44275490	Eh
Potential Energy	-2071.60406466	Eh
Kinetic Energy	1033.46790602	Eh
Virial Ratio	2.00451708
Dispersion correction	-0.024526733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05052	-2.27239	-0.22187
y	9.35667	-8.39682	0.95985
z	7.44375	-6.04813	1.39562
μ [Debye]			4.34215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13615863	Eh
Final Single Point Energy	-1038.16068536
Nuclear Repulsion	2023.79791895	Eh
Dispersion correction	-0.024526733	Eh

Report data

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