iprovalicarb_CONF204_water

Title:	iprovalicarb_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398956
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_CONF204_water
O	-0.804447	0.155736	-1.411849
O	2.194434	3.643757	-1.008259
O	3.351386	1.987754	-0.002900
N	0.341003	-1.642883	-0.665463
N	1.115502	1.822500	-0.386236
C	0.936174	0.522937	0.209844
C	0.319171	0.578935	1.626713
C	0.075604	-0.333475	-0.708531
C	-0.501823	-2.651134	-1.290932
C	1.223078	1.360875	2.572534
C	-1.097176	1.143107	1.646349
C	-1.712332	-2.950086	-0.433775
C	0.326468	-3.893326	-1.579738
C	2.303372	2.449147	-0.423304
C	-2.993497	-2.664665	-0.884005
C	-1.567868	-3.513899	0.833705
C	-3.966859	-3.517524	1.162549
C	-4.105501	-2.947191	-0.097585
C	-2.675248	-3.793648	1.615349
C	3.365131	4.487350	-1.078523
C	-5.159073	-3.843551	2.011334
C	3.579222	5.197629	0.242670
C	3.122425	5.453448	-2.217117
H	1.920421	0.060665	0.299642
H	0.279705	-0.456057	1.981964
H	-0.846008	-2.244189	-2.242674
H	2.240641	0.968336	2.581808
H	0.837806	1.301582	3.591466
H	1.269124	2.418550	2.306006
H	-1.141152	2.146347	1.217377
H	-1.808464	0.514468	1.110149
H	-1.451111	1.219402	2.675363
H	1.037105	-1.966082	-0.008083
H	0.301999	2.297900	-0.748587
H	-0.290824	-4.651630	-2.060205
H	1.153865	-3.658849	-2.249971
H	0.739577	-4.327069	-0.667392
H	-3.131234	-2.220644	-1.862993
H	-0.579508	-3.738098	1.218889
H	-5.095155	-2.716122	-0.473604
H	-2.536176	-4.234761	2.595683
H	4.233641	3.869284	-1.314428
H	-5.043912	-3.460361	3.025930
H	-6.074021	-3.423142	1.595923
H	-5.300917	-4.922831	2.094224
H	3.740586	4.500345	1.064532
H	4.461778	5.834460	0.175755
H	2.727090	5.832674	0.490016
H	2.959405	4.929794	-3.159435
H	3.996802	6.092085	-2.340812
H	2.263056	6.097274	-2.023103

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	1.228199
O2	C14	1.334591
O2	C20	1.444686
O3	C14	1.219818
N4	H33	1.010527
N4	C8	1.336728
N4	C9	1.455382
N5	C6	1.440949
N5	C14	1.343538
N5	H34	1.009500
C6	C7	1.546398
C6	H24	1.091101
C6	C8	1.522312
C7	C10	1.524157
C7	C11	1.524701
C7	H25	1.094975
C9	H26	1.090816
C9	C12	1.513084
C9	C13	1.520696
C10	H29	1.091711
C10	H27	1.090691
C10	H28	1.090950
C11	H30	1.091990
C11	H32	1.090853
C11	H31	1.090242
C12	C16	1.394726
C12	C15	1.387644
C13	H37	1.091406
C13	H36	1.090311
C13	H35	1.089460
C15	H38	1.083764
C15	C18	1.390982
C16	H39	1.084199
C16	C19	1.384022
C17	C18	1.390122
C17	C19	1.396256
C17	C21	1.499368
C18	H40	1.083604
C19	H41	1.083963
C20	H42	1.091772
C20	C23	1.512828
C20	C22	1.515217
C21	H44	1.089238
C21	H43	1.090643
C21	H45	1.091712
C22	H47	1.090384
C22	H46	1.089817
C22	H48	1.091142
C23	H51	1.091178
C23	H49	1.090299
C23	H50	1.089813

Solvation input


CPCM Dielectric	-0.04703856Eh
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	-1038.15765214	Eh
Nuclear Repulsion	1979.90998200	Eh
Electronic Energy	-3018.06763414	Eh
One Electron Energy	-5345.65935200	Eh
Two Electron Energy	2327.59171787	Eh
Potential Energy	-2071.55812887	Eh
Kinetic Energy	1033.40047673	Eh
Virial Ratio	2.00460342
Dispersion correction	-0.024658266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32499	-1.38519	-0.06020
y	6.25655	-7.31705	-1.06050
z	8.77833	-7.79937	0.97897
μ [Debye]			3.67170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15765214	Eh
Final Single Point Energy	-1038.1823104
CPCM Dielectric	-0.04703856	Eh
Nuclear Repulsion	1979.909982	Eh
Dispersion correction	-0.024658266	Eh

Report data

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