iprovalicarb_CONF381_gas

Title:	iprovalicarb_CONF381_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399090
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_CONF381_gas
O	1.371928	-2.197508	-0.967583
O	1.034274	3.225719	0.944196
O	0.216235	2.551619	-1.048260
N	0.395594	-1.172850	0.793970
N	1.542215	1.199912	0.221118
C	1.719413	0.159316	-0.766296
C	3.180391	0.021420	-1.223406
C	1.148494	-1.192499	-0.325162
C	-0.364044	-2.326280	1.233378
C	3.672274	1.311865	-1.867626
C	4.109288	-0.418769	-0.095560
C	-1.678759	-2.445842	0.493573
C	-0.559541	-2.265674	2.742987
C	0.875661	2.355450	-0.059505
C	-2.643509	-1.445242	0.578412
C	-1.954620	-3.555665	-0.289235
C	-4.132130	-2.680248	-0.871827
C	-3.847355	-1.560742	-0.091529
C	-3.165842	-3.673336	-0.958175
C	0.422563	4.519198	0.807667
C	-5.436585	-2.786977	-1.606448
C	1.255405	5.407952	-0.098056
C	0.301933	5.079769	2.210474
H	1.121286	0.451196	-1.634205
H	3.182056	-0.764937	-1.980643
H	0.238799	-3.205359	0.998752
H	3.721365	2.132418	-1.148759
H	3.024068	1.628600	-2.685642
H	4.676111	1.179190	-2.272782
H	5.120072	-0.570712	-0.475170
H	4.188260	0.332053	0.695872
H	3.790813	-1.358623	0.355520
H	0.184855	-0.274871	1.197113
H	2.176783	1.219365	1.003766
H	-1.132973	-1.386381	3.044403
H	-1.106603	-3.141250	3.088671
H	0.401552	-2.236628	3.257177
H	-2.458634	-0.556751	1.172221
H	-1.210822	-4.336861	-0.388670
H	-4.580287	-0.766349	-0.009594
H	-3.354091	-4.551239	-1.564752
H	-0.574099	4.395294	0.376074
H	-6.284473	-2.606728	-0.944343
H	-5.496702	-2.054802	-2.413667
H	-5.568346	-3.773064	-2.049945
H	1.326523	5.001232	-1.105360
H	0.796129	6.394055	-0.173722
H	2.262658	5.538929	0.300909
H	-0.180675	6.056358	2.177730
H	1.281411	5.207691	2.673599
H	-0.298438	4.433002	2.850249

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	1.213536
O2	C14	1.337887
O2	C20	1.437330
O3	C14	1.204559
N4	C8	1.348963
N4	H33	1.006629
N4	C9	1.449321
N5	C14	1.363199
N5	H34	1.007766
N5	C6	1.445415
C6	C7	1.537017
C6	H24	1.093717
C6	C8	1.532303
C7	H25	1.091681
C7	C11	1.525992
C7	C10	1.523882
C9	C13	1.523421
C9	H26	1.091444
C9	C12	1.513302
C10	H28	1.090707
C10	H27	1.092010
C10	H29	1.090616
C11	H30	1.090355
C11	H32	1.090057
C11	H31	1.093771
C12	C16	1.385855
C12	C15	1.392530
C13	H35	1.092169
C13	H36	1.088764
C13	H37	1.090383
C15	H38	1.084529
C15	C18	1.382536
C16	H39	1.083231
C16	C19	1.388663
C17	C19	1.388306
C17	C21	1.500887
C17	C18	1.394007
C18	H40	1.083957
C19	H41	1.083553
C20	C22	1.517842
C20	H42	1.093142
C20	C23	1.515473
C21	H43	1.090773
C21	H45	1.089228
C21	H44	1.091465
C22	H47	1.090440
C22	H46	1.088641
C22	H48	1.091278
C23	H49	1.089821
C23	H51	1.089984
C23	H50	1.090975

Total SCF energy

	Value	Units
Total Energy	-1038.13689971	Eh
Nuclear Repulsion	1998.71056830	Eh
Electronic Energy	-3036.84746801	Eh
One Electron Energy	-5382.34809728	Eh
Two Electron Energy	2345.50062927	Eh
Potential Energy	-2071.60556401	Eh
Kinetic Energy	1033.46866430	Eh
Virial Ratio	2.00451706
Dispersion correction	-0.024098092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.86335	-5.85664	0.00672
y	11.33373	-10.41557	0.91816
z	4.13046	-2.84921	1.28124
μ [Debye]			4.00658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13689971	Eh
Final Single Point Energy	-1038.16099781
Nuclear Repulsion	1998.7105683	Eh
Dispersion correction	-0.024098092	Eh

Report data

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