iprovalicarb_CONF490_water

Title:	iprovalicarb_CONF490_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398912
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_CONF490_water
O	2.160682	-1.658574	-1.672169
O	0.255228	2.892791	0.303955
O	0.361056	1.634614	-1.573485
N	0.960915	-1.125192	0.170786
N	1.915177	1.452154	0.061026
C	2.668665	0.423889	-0.616098
C	4.019447	0.217068	0.100007
C	1.891097	-0.884177	-0.755562
C	0.117688	-2.310288	0.215820
C	3.888326	-0.402658	1.488045
C	5.001007	-0.579506	-0.750019
C	-1.338920	-1.907226	0.145395
C	0.440531	-3.148225	1.445996
C	0.800510	1.971405	-0.487283
C	-2.094931	-2.191680	-0.984827
C	-1.953476	-1.224437	1.193746
C	-4.041753	-1.118007	-0.028470
C	-3.426682	-1.805163	-1.069871
C	-3.281356	-0.838332	1.106868
C	-1.011517	3.478388	-0.074628
C	-5.467044	-0.663618	-0.128401
C	-1.131499	4.755359	0.727383
C	-2.145975	2.513166	0.208822
H	2.886251	0.751188	-1.636739
H	4.433408	1.224333	0.214029
H	0.349053	-2.896937	-0.672781
H	4.853596	-0.377324	1.993839
H	3.576226	-1.447330	1.435300
H	3.178371	0.125728	2.127729
H	5.096132	-0.164210	-1.753989
H	5.988722	-0.556775	-0.288893
H	4.712494	-1.626066	-0.841574
H	0.824881	-0.441634	0.902928
H	2.231299	1.794270	0.956751
H	1.479888	-3.476981	1.420522
H	0.286719	-2.586143	2.368098
H	-0.193745	-4.033797	1.481598
H	-1.640856	-2.723835	-1.812407
H	-1.394303	-0.986113	2.091548
H	-3.993284	-2.042885	-1.962439
H	-3.735229	-0.307554	1.935742
H	-0.985300	3.722673	-1.139132
H	-6.003164	-0.815465	0.808545
H	-5.522159	0.402298	-0.358732
H	-6.002644	-1.194760	-0.914248
H	-1.159316	4.552860	1.799272
H	-0.305680	5.436889	0.523058
H	-2.056250	5.266338	0.460317
H	-2.062597	1.595692	-0.372253
H	-3.095346	2.981240	-0.052770
H	-2.182522	2.251427	1.267378

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	1.229852
O2	C14	1.331293
O2	C20	1.445992
O3	C14	1.219173
N4	C9	1.455167
N4	H33	1.010836
N4	C8	1.334709
N5	C6	1.443458
N5	C14	1.346383
N5	H34	1.009604
C6	C7	1.542788
C6	H24	1.093698
C6	C8	1.528103
C7	C10	1.525747
C7	H25	1.094965
C7	C11	1.523330
C9	C13	1.523056
C9	H26	1.089632
C9	C12	1.512986
C10	H29	1.091981
C10	H27	1.090053
C10	H28	1.091571
C11	H32	1.089454
C11	H31	1.090291
C11	H30	1.090631
C12	C16	1.393887
C12	C15	1.389197
C13	H36	1.090810
C13	H35	1.090409
C13	H37	1.089868
C15	C18	1.389312
C15	H38	1.083634
C16	H39	1.084215
C16	C19	1.385601
C17	C21	1.499303
C17	C18	1.391047
C17	C19	1.394781
C18	H40	1.083618
C19	H41	1.083863
C20	H42	1.092489
C20	C23	1.516243
C20	C22	1.512704
C21	H44	1.091910
C21	H45	1.089282
C21	H43	1.090115
C22	H48	1.089765
C22	H46	1.091204
C22	H47	1.090050
C23	H49	1.089201
C23	H50	1.090334
C23	H51	1.091047

Solvation input


CPCM Dielectric	-0.05515276Eh
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	-1038.15544911	Eh
Nuclear Repulsion	2077.93879153	Eh
Electronic Energy	-3116.09424065	Eh
One Electron Energy	-5541.59511075	Eh
Two Electron Energy	2425.50087011	Eh
Potential Energy	-2071.55282001	Eh
Kinetic Energy	1033.39737090	Eh
Virial Ratio	2.00460431
Dispersion correction	-0.027451151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30281	-0.19770	-0.50051
y	3.34891	-1.89476	1.45415
z	10.38074	-7.11046	3.27028
μ [Debye]			9.18563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15544911	Eh
Final Single Point Energy	-1038.18290026
CPCM Dielectric	-0.05515276	Eh
Nuclear Repulsion	2077.93879153	Eh
Dispersion correction	-0.027451151	Eh

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