iprovalicarb_CONF203_gas

Title:	iprovalicarb_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399123
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_CONF203_gas
O	-0.472443	-0.014942	-1.548628
O	1.893662	3.704402	-1.001616
O	3.238186	2.269546	0.106542
N	0.583824	-1.770424	-0.599074
N	1.045448	1.796929	-0.283411
C	1.086497	0.453274	0.220540
C	0.495462	0.324309	1.645990
C	0.323559	-0.452140	-0.742532
C	-0.252264	-2.793414	-1.204534
C	1.237567	1.231142	2.620312
C	-1.004875	0.593539	1.682652
C	-1.520546	-2.988033	-0.401685
C	0.548851	-4.075120	-1.381383
C	2.160347	2.563798	-0.354963
C	-2.738914	-2.534247	-0.883856
C	-1.490859	-3.574814	0.861375
C	-3.873992	-3.264099	1.123499
C	-3.899024	-2.674947	-0.133225
C	-2.645885	-3.710660	1.609291
C	2.943558	4.675982	-1.106236
C	-5.122492	-3.428127	1.939293
C	3.047409	5.481191	0.176752
C	2.603815	5.539910	-2.304281
H	2.134108	0.140028	0.261508
H	0.658496	-0.712259	1.965066
H	-0.527054	-2.423911	-2.193447
H	2.315489	1.074200	2.588057
H	0.898070	1.046307	3.640275
H	1.050170	2.282260	2.398992
H	-1.234139	1.590143	1.301543
H	-1.578697	-0.130442	1.103131
H	-1.369620	0.547026	2.709246
H	1.200816	-2.055019	0.144131
H	0.253735	2.040034	-0.859672
H	-0.067534	-4.843134	-1.845715
H	1.416809	-3.900925	-2.017033
H	0.903921	-4.476309	-0.429971
H	-2.783338	-2.052409	-1.852540
H	-0.555310	-3.934241	1.275199
H	-4.837120	-2.310858	-0.534662
H	-2.595150	-4.171243	2.589101
H	3.890441	4.160690	-1.285574
H	-5.974063	-2.932897	1.474730
H	-5.381237	-4.481619	2.059295
H	-5.003452	-3.009879	2.939660
H	3.305071	4.848697	1.024748
H	3.827352	6.237409	0.080393
H	2.109106	5.994156	0.393413
H	2.525216	4.945155	-3.214108
H	3.384611	6.284715	-2.458256
H	1.661077	6.069201	-2.159096

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	1.214311
O2	C14	1.338005
O2	C20	1.434292
O3	C14	1.208846
N4	H33	1.006989
N4	C8	1.351366
N4	C9	1.453318
N5	C6	1.435639
N5	C14	1.355067
N5	H34	1.008953
C6	H24	1.094208
C6	C7	1.548503
C6	C8	1.526223
C7	C11	1.524743
C7	C10	1.523932
C7	H25	1.096751
C9	C13	1.521785
C9	C12	1.513599
C9	H26	1.090867
C10	H29	1.090389
C10	H27	1.089765
C10	H28	1.090755
C11	H30	1.091341
C11	H32	1.090458
C11	H31	1.090534
C12	C16	1.393023
C12	C15	1.386662
C13	H37	1.091885
C13	H36	1.089838
C13	H35	1.088752
C15	C18	1.388920
C15	H38	1.082816
C16	H39	1.084292
C16	C19	1.382721
C17	C18	1.388194
C17	C19	1.394151
C17	C21	1.500392
C18	H40	1.083391
C19	H41	1.083853
C20	H42	1.092829
C20	C23	1.515622
C20	C22	1.518290
C21	H43	1.089149
C21	H45	1.090796
C21	H44	1.091419
C22	H47	1.090625
C22	H46	1.088823
C22	H48	1.091095
C23	H51	1.090863
C23	H49	1.089815
C23	H50	1.089993

Total SCF energy

	Value	Units
Total Energy	-1038.13790148	Eh
Nuclear Repulsion	1995.70380356	Eh
Electronic Energy	-3033.84170504	Eh
One Electron Energy	-5376.49493963	Eh
Two Electron Energy	2342.65323459	Eh
Potential Energy	-2071.60451953	Eh
Kinetic Energy	1033.46661806	Eh
Virial Ratio	2.00452001
Dispersion correction	-0.025366784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24515	-0.10270	-0.34785
y	5.72585	-6.53167	-0.80582
z	8.64652	-8.16192	0.48460
μ [Debye]			2.54838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13790148	Eh
Final Single Point Energy	-1038.16326826
Nuclear Repulsion	1995.70380356	Eh
Dispersion correction	-0.025366784	Eh

Report data

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