iprovalicarb_CONF505_water

Title:	iprovalicarb_CONF505_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398910
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_CONF505_water
O	2.388458	-1.734945	-1.517306
O	0.166983	2.826477	-0.043686
O	0.539041	1.464723	-1.809874
N	0.947283	-1.102467	0.102775
N	1.912335	1.465174	-0.012510
C	2.755476	0.408838	-0.520333
C	3.993851	0.247917	0.385216
C	2.002300	-0.910323	-0.691026
C	0.097363	-2.285113	0.068538
C	3.667444	-0.305660	1.768498
C	5.081374	-0.584690	-0.281880
C	-1.342578	-1.849590	0.216035
C	0.533460	-3.309288	1.108727
C	0.840933	1.890283	-0.708416
C	-1.843519	-1.391027	1.431951
C	-2.189696	-1.846587	-0.886908
C	-4.004933	-0.942749	0.434125
C	-3.151769	-0.942245	1.536096
C	-3.500721	-1.404246	-0.779067
C	-1.102838	3.270129	-0.574100
C	-5.425330	-0.478537	0.556295
C	-1.357513	4.633581	0.028911
C	-2.184586	2.266801	-0.223917
H	3.112957	0.679289	-1.518029
H	4.389798	1.261357	0.507387
H	0.211657	-2.730487	-0.920497
H	2.892656	0.263098	2.285437
H	4.557661	-0.275220	2.397275
H	3.341090	-1.346438	1.720396
H	5.993663	-0.542774	0.313595
H	4.801593	-1.634431	-0.370620
H	5.320110	-0.211938	-1.278789
H	0.718969	-0.392198	0.783071
H	2.106611	1.863997	0.894222
H	0.490459	-2.903868	2.120009
H	-0.106874	-4.190678	1.069220
H	1.558185	-3.629415	0.918013
H	-1.210449	-1.372759	2.311654
H	-1.819940	-2.191897	-1.845377
H	-3.514764	-0.581394	2.491329
H	-4.137958	-1.411385	-1.655643
H	-1.020991	3.366689	-1.658671
H	-5.533741	0.275217	1.335683
H	-5.788928	-0.052484	-0.378478
H	-6.088896	-1.306785	0.813517
H	-1.444697	4.582627	1.115373
H	-0.563717	5.337129	-0.223506
H	-2.291829	5.034779	-0.362671
H	-3.140573	2.604114	-0.625293
H	-2.291961	2.166540	0.857380
H	-1.982602	1.281427	-0.645383

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	1.229576
O2	C14	1.331365
O2	C20	1.445895
O3	C14	1.218790
N4	C9	1.456773
N4	C8	1.334204
N4	H33	1.009659
N5	H34	1.009438
N5	C6	1.443820
N5	C14	1.346442
C6	H24	1.093770
C6	C7	1.542559
C6	C8	1.528593
C7	C10	1.525273
C7	H25	1.094879
C7	C11	1.523469
C9	H26	1.090693
C9	C13	1.523518
C9	C12	1.511577
C10	H27	1.091333
C10	H28	1.090309
C10	H29	1.091806
C11	H30	1.090238
C11	H31	1.090004
C11	H32	1.090764
C12	C16	1.390720
C12	C15	1.392722
C13	H35	1.090370
C13	H37	1.090374
C13	H36	1.090154
C15	H38	1.083969
C15	C18	1.387000
C16	H39	1.083799
C16	C19	1.387833
C17	C21	1.499315
C17	C19	1.392496
C17	C18	1.393639
C18	H40	1.083720
C19	H41	1.083747
C20	C23	1.516402
C20	H42	1.091933
C20	C22	1.512443
C21	H43	1.089653
C21	H44	1.089736
C21	H45	1.092006
C22	H46	1.091145
C22	H47	1.090324
C22	H48	1.089607
C23	H50	1.091231
C23	H51	1.090593
C23	H49	1.090318

Solvation input


CPCM Dielectric	-0.05335126Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.15596898	Eh
Nuclear Repulsion	2088.12544817	Eh
Electronic Energy	-3126.28141715	Eh
One Electron Energy	-5561.83103692	Eh
Two Electron Energy	2435.54961977	Eh
Potential Energy	-2071.55531037	Eh
Kinetic Energy	1033.39934139	Eh
Virial Ratio	2.00460289
Dispersion correction	-0.028127392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49353	0.49971	-0.99383
y	3.12019	-1.55214	1.56805
z	10.38571	-7.25468	3.13103
μ [Debye]			9.25223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15596898	Eh
Final Single Point Energy	-1038.18409637
CPCM Dielectric	-0.05335126	Eh
Nuclear Repulsion	2088.12544817	Eh
Dispersion correction	-0.028127392	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License