pefurazoate_CONF2355_water

Title:	pefurazoate_CONF2355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210920
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_CONF2355_water
O	0.208916	-1.973567	0.209341
O	-2.366187	2.982474	0.205381
O	-0.930024	-2.700203	-1.569334
O	0.767721	-0.065224	-1.937430
N	-0.606454	0.549614	-0.262722
N	1.296540	1.830496	-0.813738
N	3.196217	2.944224	-0.729206
C	-1.494722	-0.563312	-0.584493
C	-2.427164	-0.270769	-1.758682
C	-0.873540	1.229498	1.002892
C	-0.706030	-1.858083	-0.736368
C	0.467364	0.709240	-1.047923
C	-3.696995	-1.107727	-1.725700
C	-2.197178	1.900680	1.003327
C	1.093438	-3.102104	0.154892
C	2.157699	-2.910801	1.211797
C	-3.356966	1.617593	1.642198
C	3.174057	-4.051679	1.163219
C	0.962465	3.156847	-0.635159
C	2.657449	1.772440	-0.879571
C	-4.304639	2.595734	1.211285
C	-3.647816	3.392617	0.339561
C	2.146117	3.817325	-0.587905
C	4.276671	-3.865093	2.155060
C	4.572378	-4.712796	3.133115
H	-2.119285	-0.711060	0.303243
H	-2.705658	0.783031	-1.699750
H	-1.904973	-0.400408	-2.707687
H	-0.070763	1.925936	1.236511
H	-0.870272	0.485025	1.801080
H	-3.497158	-2.173253	-1.825557
H	-4.240897	-0.954586	-0.791465
H	-4.361197	-0.820932	-2.540673
H	1.545696	-3.165885	-0.837597
H	0.528304	-4.020500	0.330058
H	1.699078	-2.867900	2.202638
H	2.668782	-1.957782	1.049139
H	-3.518610	0.808386	2.336319
H	3.604723	-4.096442	0.157176
H	2.674695	-5.008719	1.335428
H	-0.052461	3.511103	-0.600493
H	3.188316	0.843272	-1.012743
H	-5.335578	2.687365	1.511168
H	-3.941707	4.255339	-0.235999
H	2.299520	4.877378	-0.467462
H	4.863925	-2.956743	2.047256
H	5.386513	-4.522592	3.820791
H	4.015966	-5.631572	3.280608

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	1.434901
O1	C11	1.320919
O2	C14	1.354828
O2	C22	1.352329
O3	C11	1.205476
O4	C12	1.217059
N5	C10	1.461286
N5	C8	1.459850
N5	C12	1.339816
N6	C12	1.414069
N6	C19	1.379385
N6	C20	1.363737
N7	C23	1.372946
N7	C20	1.298445
C8	C9	1.527661
C8	C11	1.523658
C8	H26	1.095438
C9	C13	1.521203
C9	H27	1.091571
C9	H28	1.090917
C10	C14	1.484083
C10	H30	1.091492
C10	H29	1.088143
C13	H32	1.091823
C13	H33	1.089769
C13	H31	1.088693
C14	C17	1.354032
C15	C16	1.512050
C15	H34	1.092538
C15	H35	1.092479
C16	C18	1.528707
C16	H37	1.093576
C16	H36	1.092675
C17	C21	1.428471
C17	H38	1.078308
C18	C24	1.494764
C18	H39	1.095262
C18	H40	1.093135
C19	C23	1.356280
C19	H41	1.075534
C20	H42	1.078382
C21	C22	1.351422
C21	H43	1.077572
C22	H44	1.077929
C23	H45	1.077846
C24	C25	1.327642
C24	H46	1.087009
C25	H48	1.084204
C25	H47	1.082539

Solvation input


CPCM Dielectric	-0.04562429Eh
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	-1165.01753580	Eh
Nuclear Repulsion	2264.61753875	Eh
Electronic Energy	-3429.63507455	Eh
One Electron Energy	-6085.40394151	Eh
Two Electron Energy	2655.76886697	Eh
Potential Energy	-2325.05146899	Eh
Kinetic Energy	1160.03393319	Eh
Virial Ratio	2.00429608
Dispersion correction	-0.024798408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32253	-1.97982	-2.30236
y	-17.93804	18.38585	0.44781
z	8.42531	-5.92931	2.49600
μ [Debye]			8.70594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0175358	Eh
Final Single Point Energy	-1165.04233421
CPCM Dielectric	-0.04562429	Eh
Nuclear Repulsion	2264.61753875	Eh
Dispersion correction	-0.024798408	Eh

Report data

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