pefurazoate_CONF58_water

Title:	pefurazoate_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435362
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF58_water
O	0.498807	-0.850129	0.784455
O	-3.319401	0.039386	0.276855
O	-1.090068	-0.680629	2.346040
O	0.558116	1.014265	-2.158168
N	-0.347809	1.613321	-0.154801
N	1.975500	1.612628	-0.499485
N	4.133099	1.280692	-0.206522
C	-0.239228	1.326590	1.278593
C	-1.202419	2.137554	2.133609
C	-1.694752	1.546480	-0.727789
C	-0.359353	-0.178950	1.529100
C	0.677539	1.371623	-1.005856
C	-1.026973	3.637553	1.963180
C	-2.323799	0.199981	-0.632046
C	0.534385	-2.283347	0.913714
C	1.621419	-2.812910	0.004400
C	-2.078536	-0.983022	-1.247530
C	1.350740	-2.675018	-1.488299
C	2.425301	2.653274	0.285089
C	3.054163	0.825509	-0.768064
C	-2.970370	-1.933850	-0.670890
C	-3.696715	-1.255659	0.247034
C	3.753494	2.428998	0.444571
C	0.281804	-3.553107	-2.062429
C	-0.366527	-4.541172	-1.456102
H	0.767226	1.586857	1.611524
H	-2.239139	1.852824	1.951363
H	-0.999859	1.874419	3.172422
H	-1.637077	1.866094	-1.765124
H	-2.318639	2.283176	-0.222601
H	-1.694470	4.171114	2.639098
H	-0.008855	3.951163	2.199385
H	-1.253748	3.977210	0.952123
H	-0.446237	-2.687785	0.657901
H	0.752665	-2.544043	1.950843
H	1.775429	-3.863862	0.261224
H	2.561495	-2.312230	0.250775
H	-1.344569	-1.161069	-2.015821
H	2.278103	-2.878291	-2.034074
H	1.109974	-1.637797	-1.738957
H	1.791810	3.461500	0.608260
H	2.983867	-0.066679	-1.369398
H	-3.050483	-2.981624	-0.909794
H	-4.488009	-1.544748	0.919495
H	4.459934	3.036690	0.986085
H	0.038662	-3.343645	-3.100346
H	-1.113629	-5.119805	-1.983960
H	-0.188741	-4.823147	-0.425515

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	C15	1.439475
O1	C11	1.319627
O2	C14	1.357614
O2	C22	1.349221
O3	C11	1.205412
O4	C12	1.212349
N5	C8	1.465818
N5	C10	1.465278
N5	C12	1.354271
N6	C19	1.378703
N6	C20	1.362059
N6	C12	1.413930
N7	C20	1.298701
N7	C23	1.373546
C8	C9	1.521989
C8	C11	1.530959
C8	H26	1.091573
C9	C13	1.519811
C9	H28	1.090598
C9	H27	1.090446
C10	C14	1.489270
C10	H29	1.086988
C10	H30	1.089574
C13	H31	1.089543
C13	H33	1.090427
C13	H32	1.091196
C14	C17	1.355902
C15	C16	1.512922
C15	H35	1.091442
C15	H34	1.091160
C16	H37	1.093217
C16	H36	1.092784
C16	C18	1.523296
C17	H38	1.077348
C17	C21	1.425467
C18	H40	1.093904
C18	H39	1.095076
C18	C24	1.497762
C19	H41	1.076559
C19	C23	1.356404
C20	H42	1.078213
C21	C22	1.352814
C21	H43	1.077647
C22	H44	1.077925
C23	H45	1.077768
C24	H46	1.086400
C24	C25	1.328246
C25	H48	1.083156
C25	H47	1.082410

Solvation input


CPCM Dielectric	-0.03918762Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1165.01491729	Eh
Nuclear Repulsion	2439.65278659	Eh
Electronic Energy	-3604.66770388	Eh
One Electron Energy	-6435.85255062	Eh
Two Electron Energy	2831.18484674	Eh
Potential Energy	-2325.04460447	Eh
Kinetic Energy	1160.02968719	Eh
Virial Ratio	2.00429750
Dispersion correction	-0.032578090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99351	0.94275	-1.05076
y	-6.42235	6.86911	0.44676
z	2.73575	-1.97116	0.76459
μ [Debye]			3.49280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01491729	Eh
Final Single Point Energy	-1165.04749538
CPCM Dielectric	-0.03918762	Eh
Nuclear Repulsion	2439.65278659	Eh
Dispersion correction	-0.032578090	Eh

Report data

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