iprovalicarb_CONF227_water

Title:	iprovalicarb_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398951
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_CONF227_water
O	-0.626117	-0.117066	-1.308208
O	1.700032	3.721187	-1.115658
O	3.235808	2.337379	-0.207376
N	0.668359	-1.793851	-0.536426
N	1.033772	1.776573	-0.324359
C	1.152481	0.448190	0.217844
C	0.729785	0.350693	1.701520
C	0.316581	-0.506870	-0.625411
C	-0.161784	-2.866730	-1.060538
C	1.606711	1.238204	2.574823
C	-0.746142	0.664586	1.915185
C	-1.461881	-2.987265	-0.295200
C	0.627018	-4.167159	-1.026194
C	2.084280	2.590778	-0.519602
C	-1.466073	-3.103206	1.092258
C	-2.679820	-3.014036	-0.962444
C	-3.881151	-3.287610	1.121467
C	-2.656577	-3.251456	1.787264
C	-3.871108	-3.164977	-0.265334
C	2.684217	4.744361	-1.381172
C	-5.169479	-3.428533	1.876274
C	2.906096	5.589948	-0.144249
C	2.148371	5.549575	-2.545331
H	2.199446	0.145849	0.150200
H	0.905397	-0.686963	2.003182
H	-0.395110	-2.634914	-2.101955
H	2.666175	1.011484	2.449288
H	1.360700	1.086275	3.626588
H	1.456981	2.297142	2.357494
H	-0.999714	1.669734	1.572765
H	-1.405391	-0.040071	1.406963
H	-0.988310	0.615887	2.977458
H	1.407280	-2.045262	0.105708
H	0.121460	2.080492	-0.631518
H	0.024620	-4.979767	-1.429523
H	1.534421	-4.091159	-1.626270
H	0.910561	-4.433681	-0.006382
H	-0.532256	-3.078613	1.642822
H	-2.700726	-2.920539	-2.042109
H	-2.633223	-3.345397	2.866654
H	-4.807282	-3.185549	-0.811052
H	3.621081	4.268934	-1.677807
H	-5.017169	-3.913233	2.840156
H	-5.620881	-2.453513	2.072291
H	-5.899829	-4.012446	1.316443
H	3.290336	5.003466	0.690324
H	3.636857	6.369343	-0.361804
H	1.981836	6.077184	0.170472
H	2.003692	4.926922	-3.428436
H	2.861722	6.331311	-2.805433
H	1.200145	6.030765	-2.300166

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	1.227533
O2	C14	1.334449
O2	C20	1.444300
O3	C14	1.219718
N4	H33	1.010716
N4	C9	1.454270
N4	C8	1.337156
N5	C6	1.439680
N5	C14	1.343360
N5	H34	1.009468
C6	C7	1.545792
C6	H24	1.091843
C6	C8	1.523794
C7	H25	1.094792
C7	C10	1.522936
C7	C11	1.523989
C9	C12	1.513447
C9	H26	1.092121
C9	C13	1.521349
C10	H29	1.091330
C10	H27	1.090699
C10	H28	1.090786
C11	H30	1.091729
C11	H32	1.090615
C11	H31	1.090615
C12	C16	1.388995
C12	C15	1.392300
C13	H35	1.088985
C13	H37	1.091534
C13	H36	1.090526
C15	C18	1.386474
C15	H38	1.084315
C16	H39	1.083907
C16	C19	1.388493
C17	C19	1.392249
C17	C18	1.394336
C17	C21	1.499794
C18	H40	1.083722
C19	H41	1.083814
C20	H42	1.091667
C20	C23	1.513528
C20	C22	1.514670
C21	H45	1.089851
C21	H43	1.089588
C21	H44	1.092177
C22	H47	1.090320
C22	H46	1.090006
C22	H48	1.091194
C23	H51	1.091230
C23	H49	1.090185
C23	H50	1.089786

Solvation input


CPCM Dielectric	-0.04830529Eh
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	-1038.15816609	Eh
Nuclear Repulsion	1993.37890127	Eh
Electronic Energy	-3031.53706736	Eh
One Electron Energy	-5372.68578507	Eh
Two Electron Energy	2341.14871770	Eh
Potential Energy	-2071.56322185	Eh
Kinetic Energy	1033.40505575	Eh
Virial Ratio	2.00459946
Dispersion correction	-0.025410151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34080	-0.37288	-0.03208
y	5.99813	-7.12289	-1.12476
z	8.71085	-7.71800	0.99286
μ [Debye]			3.81429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15816609	Eh
Final Single Point Energy	-1038.18357624
CPCM Dielectric	-0.04830529	Eh
Nuclear Repulsion	1993.37890127	Eh
Dispersion correction	-0.025410151	Eh

Report data

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