iprovalicarb_CONF109_gas

Title:	iprovalicarb_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399139
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_CONF109_gas
O	2.344549	-1.689392	1.052681
O	1.142742	3.207224	0.274241
O	0.112225	1.714695	-1.068502
N	0.357276	-1.061386	0.178857
N	2.181308	1.321557	-0.206845
C	2.337873	-0.026417	-0.718077
C	3.805213	-0.335786	-1.041595
C	1.701640	-1.023657	0.264943
C	-0.476293	-1.770186	1.133720
C	4.220943	0.380568	-2.323248
C	4.780886	-0.011704	0.088321
C	-1.820992	-2.055496	0.510495
C	-0.611115	-0.990861	2.441394
C	1.058320	2.051501	-0.388513
C	-2.294166	-3.356171	0.401899
C	-2.624767	-1.024494	0.032049
C	-4.334573	-2.594101	-0.648179
C	-3.531567	-3.621003	-0.165273
C	-3.856736	-1.291347	-0.541770
C	0.019523	4.100989	0.228478
C	-5.682370	-2.879518	-1.243943
C	0.569745	5.483170	0.519156
C	-1.035074	3.674858	1.234582
H	1.776659	-0.075449	-1.655134
H	3.853779	-1.413511	-1.220575
H	0.015784	-2.720242	1.351685
H	3.603351	0.083938	-3.172381
H	5.257337	0.152954	-2.575662
H	4.139446	1.463580	-2.216234
H	4.897761	1.066317	0.228960
H	4.483447	-0.463393	1.031466
H	5.771697	-0.392107	-0.160796
H	-0.095130	-0.442988	-0.478102
H	2.834933	1.638326	0.490347
H	-1.237669	-1.533444	3.149139
H	0.366688	-0.839407	2.896944
H	-1.066882	-0.014525	2.270560
H	-1.684655	-4.178012	0.758532
H	-2.288457	0.005448	0.092497
H	-3.872078	-4.646977	-0.241347
H	-4.455925	-0.470016	-0.916539
H	-0.409229	4.082271	-0.776365
H	-5.698645	-3.839338	-1.759780
H	-6.454547	-2.913357	-0.472699
H	-5.974594	-2.113021	-1.961041
H	1.335609	5.765514	-0.202924
H	-0.230796	6.220455	0.461849
H	1.003728	5.537447	1.518593
H	-1.426120	2.683341	1.010123
H	-1.873849	4.371173	1.211942
H	-0.631494	3.669954	2.248113

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	1.215346
O2	C20	1.436151
O2	C14	1.334940
O3	C14	1.212815
N4	C8	1.347646
N4	H33	1.009298
N4	C9	1.452239
N5	C14	1.351637
N5	H34	1.006799
N5	C6	1.450140
C6	C7	1.534099
C6	H24	1.093362
C6	C8	1.538053
C7	C11	1.527638
C7	H25	1.093565
C7	C10	1.525985
C9	H26	1.091904
C9	C12	1.509313
C9	C13	1.528246
C10	H28	1.090703
C10	H29	1.091333
C10	H27	1.091071
C11	H31	1.087205
C11	H32	1.090171
C11	H30	1.093420
C12	C15	1.388324
C12	C16	1.392096
C13	H37	1.090935
C13	H35	1.089894
C13	H36	1.089295
C15	C18	1.386716
C15	H38	1.083565
C16	C19	1.385001
C16	H39	1.085145
C17	C19	1.391696
C17	C18	1.390160
C17	C21	1.500984
C18	H40	1.083678
C19	H41	1.083542
C20	C22	1.515804
C20	H42	1.092652
C20	C23	1.518554
C21	H44	1.091888
C21	H45	1.089560
C21	H43	1.089774
C22	H48	1.090945
C22	H46	1.089801
C22	H47	1.089834
C23	H49	1.089222
C23	H51	1.090938
C23	H50	1.090372

Total SCF energy

	Value	Units
Total Energy	-1038.13688710	Eh
Nuclear Repulsion	2014.94778303	Eh
Electronic Energy	-3053.08467013	Eh
One Electron Energy	-5414.76154880	Eh
Two Electron Energy	2361.67687867	Eh
Potential Energy	-2071.58989174	Eh
Kinetic Energy	1033.45300464	Eh
Virial Ratio	2.00453226
Dispersion correction	-0.024721092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.74491	-2.28939	-0.54448
y	9.86018	-8.97952	0.88066
z	0.68830	-0.80647	-0.11816
μ [Debye]			2.64882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1368871	Eh
Final Single Point Energy	-1038.16160819
Nuclear Repulsion	2014.94778303	Eh
Dispersion correction	-0.024721092	Eh

Report data

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