pefurazoate_CONF11_water

Title:	pefurazoate_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210958
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF11_water
O	-0.100948	-1.104352	0.350828
O	-3.775391	0.474193	-0.016509
O	-1.766615	-1.039038	1.842420
O	0.324291	1.196534	-2.127931
N	-0.557364	1.583799	-0.060164
N	1.755161	1.362743	-0.383303
N	3.882026	0.829307	-0.179041
C	-0.552859	0.993202	1.282606
C	-1.417144	1.748488	2.280627
C	-1.871251	1.843367	-0.650371
C	-0.909963	-0.492359	1.194810
C	0.454271	1.349336	-0.933228
C	-1.003190	3.202945	2.434616
C	-2.710782	0.628376	-0.843871
C	-0.277477	-2.507400	0.099839
C	0.942170	-3.006170	-0.637888
C	-2.635959	-0.431407	-1.687220
C	2.216038	-2.987020	0.207661
C	2.266953	2.176524	0.605856
C	2.780592	0.577856	-0.820037
C	-3.718603	-1.295983	-1.348338
C	-4.371447	-0.694897	-0.327165
C	3.574037	1.831008	0.709568
C	3.377466	-3.576484	-0.525631
C	4.498048	-2.930621	-0.826783
H	0.467029	1.017717	1.671747
H	-2.476366	1.677548	2.032397
H	-1.302660	1.244216	3.241099
H	-1.719586	2.355961	-1.597762
H	-2.396857	2.552205	-0.010720
H	-1.609277	3.686532	3.200269
H	0.039887	3.290260	2.743374
H	-1.128149	3.776370	1.515406
H	-1.181459	-2.645400	-0.497083
H	-0.405489	-3.043316	1.042431
H	1.084512	-2.430928	-1.557024
H	0.727394	-4.031714	-0.949428
H	-1.894146	-0.582587	-2.454143
H	2.034202	-3.566879	1.119085
H	2.455520	-1.969638	0.524761
H	1.686922	2.937271	1.099606
H	2.654289	-0.154811	-1.601363
H	-3.974489	-2.237493	-1.806153
H	-5.243294	-0.961710	0.247998
H	4.313668	2.254088	1.370045
H	3.268051	-4.613137	-0.834210
H	5.302158	-3.416167	-1.364776
H	4.657579	-1.896327	-0.542396

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	1.436211
O1	C11	1.319601
O2	C14	1.357090
O2	C22	1.348540
O3	C11	1.205035
O4	C12	1.211428
N5	C8	1.466921
N5	C10	1.463564
N5	C12	1.356694
N6	C12	1.412414
N6	C19	1.379350
N6	C20	1.363192
N7	C23	1.374004
N7	C20	1.298946
C8	C11	1.530400
C8	C9	1.521017
C8	H26	1.091881
C9	C13	1.520038
C9	H28	1.090827
C9	H27	1.090230
C10	C14	1.489449
C10	H30	1.089893
C10	H29	1.087798
C13	H32	1.091313
C13	H33	1.090586
C13	H31	1.089689
C14	C17	1.356457
C15	C16	1.510149
C15	H34	1.092036
C15	H35	1.091821
C16	C18	1.529071
C16	H36	1.093607
C16	H37	1.093127
C17	C21	1.426342
C17	H38	1.077642
C18	C24	1.494691
C18	H39	1.095443
C18	H40	1.092232
C19	C23	1.355952
C19	H41	1.076551
C20	H42	1.078528
C21	C22	1.352887
C21	H43	1.077735
C22	H44	1.078016
C23	H45	1.078091
C24	C25	1.327982
C24	H46	1.087126
C25	H48	1.084477
C25	H47	1.082490

Solvation input


CPCM Dielectric	-0.03969482Eh
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	-1165.01584240	Eh
Nuclear Repulsion	2401.79750169	Eh
Electronic Energy	-3566.81334409	Eh
One Electron Energy	-6360.19305097	Eh
Two Electron Energy	2793.37970687	Eh
Potential Energy	-2325.04441809	Eh
Kinetic Energy	1160.02857569	Eh
Virial Ratio	2.00429926
Dispersion correction	-0.030614820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03008	-6.39855	-1.36847
y	-6.05175	6.29643	0.24468
z	6.10195	-5.17735	0.92460
μ [Debye]			4.24372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0158424	Eh
Final Single Point Energy	-1165.04645722
CPCM Dielectric	-0.03969482	Eh
Nuclear Repulsion	2401.79750169	Eh
Dispersion correction	-0.030614820	Eh

Report data

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