pefurazoate_CONF438_water

Title:	pefurazoate_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435371
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_CONF438_water
O	-0.221926	-1.173094	-0.732380
O	1.178794	0.070302	1.689165
O	-1.536319	-1.031141	-2.537508
O	0.724520	1.181041	-2.192430
N	-0.488917	1.499777	-0.313098
N	1.640555	2.461680	-0.555133
N	3.709898	2.993203	-0.026537
C	-1.588966	0.728923	-0.885349
C	-2.447781	1.559138	-1.830813
C	-0.508063	1.711259	1.135006
C	-1.104031	-0.576743	-1.506470
C	0.594001	1.667077	-1.086024
C	-3.054440	2.769319	-1.138359
C	-0.092427	0.494092	1.870762
C	0.361446	-2.411680	-1.161356
C	-0.521648	-3.611462	-0.885585
C	-0.749676	-0.350315	2.699408
C	-0.880191	-3.791382	0.589050
C	1.593319	3.743359	-0.053597
C	2.942364	2.067664	-0.520501
C	0.184884	-1.371359	3.051669
C	1.330478	-1.068658	2.401289
C	2.879410	4.047602	0.258194
C	-1.751048	-4.987529	0.799529
C	-1.431211	-6.048327	1.531696
H	-2.217279	0.422984	-0.041517
H	-1.862973	1.873773	-2.697001
H	-3.248606	0.922167	-2.207945
H	-1.521930	1.978979	1.428098
H	0.112410	2.563677	1.403473
H	-2.294408	3.468631	-0.787756
H	-3.700363	3.315601	-1.825190
H	-3.663869	2.477458	-0.280778
H	1.289867	-2.483503	-0.595427
H	0.618722	-2.356340	-2.220536
H	0.031762	-4.487938	-1.233421
H	-1.429180	-3.563296	-1.491870
H	-1.776777	-0.260739	3.015516
H	-1.402131	-2.899584	0.948266
H	0.031088	-3.878058	1.186580
H	0.685866	4.321215	-0.003091
H	3.257673	1.090681	-0.851160
H	0.016407	-2.221605	3.691867
H	2.297848	-1.542205	2.356618
H	3.253530	4.972514	0.666119
H	-2.713101	-4.969871	0.293229
H	-2.105195	-6.889338	1.635047
H	-0.482452	-6.120103	2.051864

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	1.434726
O1	C11	1.316419
O2	C14	1.352249
O2	C22	1.351798
O3	C11	1.206810
O4	C12	1.215484
N5	C8	1.460067
N5	C10	1.463590
N5	C12	1.340938
N6	C19	1.377124
N6	C20	1.360571
N6	C12	1.417221
N7	C23	1.372057
N7	C20	1.299897
C8	H26	1.095641
C8	C9	1.523392
C8	C11	1.525030
C9	C13	1.520548
C9	H27	1.091456
C9	H28	1.090542
C10	H29	1.088808
C10	C14	1.481751
C10	H30	1.087970
C13	H32	1.089668
C13	H31	1.090692
C13	H33	1.091802
C14	C17	1.353386
C15	H35	1.091382
C15	H34	1.089679
C15	C16	1.515052
C16	C18	1.528225
C16	H37	1.092481
C16	H36	1.093372
C17	H38	1.078371
C17	C21	1.428293
C18	C24	1.494477
C18	H39	1.093966
C18	H40	1.093153
C19	C23	1.357869
C19	H41	1.077005
C20	H42	1.078541
C21	H43	1.077570
C21	C22	1.351668
C22	H44	1.077983
C23	H45	1.077883
C24	C25	1.328027
C24	H46	1.087289
C25	H48	1.084375
C25	H47	1.082698

Solvation input


CPCM Dielectric	-0.04841008Eh
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	-1165.01645160	Eh
Nuclear Repulsion	2368.03548259	Eh
Electronic Energy	-3533.05193419	Eh
One Electron Energy	-6292.51649930	Eh
Two Electron Energy	2759.46456511	Eh
Potential Energy	-2325.07928948	Eh
Kinetic Energy	1160.06283788	Eh
Virial Ratio	2.00427013
Dispersion correction	-0.028674763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.91016	13.86788	-2.04229
y	-13.52064	13.47369	-0.04694
z	4.42810	-1.93726	2.49084
μ [Debye]			8.18814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0164516	Eh
Final Single Point Energy	-1165.04512636
CPCM Dielectric	-0.04841008	Eh
Nuclear Repulsion	2368.03548259	Eh
Dispersion correction	-0.028674763	Eh

Report data

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