pefurazoate_CONF401_water

Title:	pefurazoate_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435375
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_CONF401_water
O	-0.204436	-1.187852	1.186750
O	-1.691917	-0.351409	-1.912602
O	-1.715861	-0.517166	2.688661
O	0.101438	2.537925	-1.698327
N	-0.551000	1.426547	0.170816
N	1.724947	1.764002	-0.321442
N	3.655620	0.778898	0.074434
C	-0.317650	1.118834	1.579704
C	-0.887164	2.181616	2.513891
C	-1.945948	1.419138	-0.270115
C	-0.846361	-0.279966	1.888165
C	0.362711	1.944714	-0.672819
C	-0.337546	3.565468	2.207666
C	-2.353711	0.103408	-0.822053
C	-0.539087	-2.577218	1.346744
C	0.550052	-3.381379	0.676738
C	-3.313745	-0.780933	-0.462762
C	0.652597	-3.158643	-0.833085
C	2.692213	2.733158	-0.464684
C	2.371415	0.603902	-0.006986
C	-3.240905	-1.856574	-1.400877
C	-2.237272	-1.543441	-2.249771
C	3.866241	2.108151	-0.197895
C	1.818921	-3.889215	-1.415472
C	2.885933	-3.302070	-1.944778
H	0.757329	1.082816	1.759415
H	-1.978188	2.197012	2.490071
H	-0.610631	1.896284	3.530364
H	-2.101661	2.216320	-0.995925
H	-2.593586	1.653219	0.573546
H	-0.680110	3.944066	1.243398
H	-0.666130	4.277428	2.964039
H	0.754419	3.575283	2.204191
H	-1.516691	-2.762377	0.895194
H	-0.595934	-2.823560	2.407944
H	0.344365	-4.435231	0.879152
H	1.506820	-3.157161	1.156322
H	-3.991288	-0.681144	0.369858
H	0.738841	-2.094129	-1.062908
H	-0.274159	-3.503314	-1.302160
H	2.458376	3.753902	-0.714416
H	1.852085	-0.329774	0.132744
H	-3.850902	-2.744470	-1.429568
H	-1.814481	-2.043079	-3.106151
H	4.852660	2.542098	-0.183585
H	1.780397	-4.974424	-1.369168
H	3.716668	-3.876160	-2.334746
H	2.972161	-2.221814	-2.003649

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	C11	1.314651
O1	C15	1.438029
O2	C14	1.354299
O2	C22	1.353527
O3	C11	1.205441
O4	C12	1.213190
N5	C8	1.460858
N5	C10	1.462995
N5	C12	1.347251
N6	C19	1.376730
N6	C12	1.418383
N6	C20	1.364784
N7	C23	1.373112
N7	C20	1.298628
C8	C9	1.525306
C8	C11	1.526868
C8	H26	1.090492
C9	H27	1.091393
C9	C13	1.520164
C9	H28	1.091376
C10	C14	1.483931
C10	H29	1.089287
C10	H30	1.089033
C13	H32	1.089474
C13	H31	1.091100
C13	H33	1.092015
C14	C17	1.353815
C15	H35	1.090899
C15	H34	1.092653
C15	C16	1.510565
C16	H37	1.093471
C16	C18	1.529605
C16	H36	1.092649
C17	H38	1.078090
C17	C21	1.429115
C18	H40	1.094398
C18	H39	1.092450
C18	C24	1.494397
C19	C23	1.356522
C19	H41	1.076552
C20	H42	1.077487
C21	C22	1.351278
C21	H43	1.077626
C22	H44	1.077858
C23	H45	1.077746
C24	C25	1.327938
C24	H46	1.086879
C25	H48	1.085290
C25	H47	1.082486

Solvation input


CPCM Dielectric	-0.04230891Eh
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	-1165.01612059	Eh
Nuclear Repulsion	2393.78746960	Eh
Electronic Energy	-3558.80359019	Eh
One Electron Energy	-6343.85637325	Eh
Two Electron Energy	2785.05278306	Eh
Potential Energy	-2325.05666189	Eh
Kinetic Energy	1160.04054131	Eh
Virial Ratio	2.00428914
Dispersion correction	-0.030242517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79977	-2.20326	-1.40349
y	-7.62596	6.98160	-0.64435
z	5.54386	-4.39184	1.15201
μ [Debye]			4.89724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01612059	Eh
Final Single Point Energy	-1165.0463631
CPCM Dielectric	-0.04230891	Eh
Nuclear Repulsion	2393.7874696	Eh
Dispersion correction	-0.030242517	Eh

Report data

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