pefurazoate_CONF1119_water

Title:	pefurazoate_CONF1119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210956
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_CONF1119_water
O	-0.316891	-1.210195	0.090683
O	-2.378015	-0.069845	-1.934893
O	-1.113425	-1.018878	2.171268
O	-0.068247	3.122941	-1.719981
N	-0.570657	1.542033	-0.158912
N	1.642393	1.928596	-0.841991
N	3.809422	2.299509	-0.724100
C	-0.164563	0.916444	1.096654
C	-0.585227	1.728801	2.320763
C	-2.009211	1.731370	-0.353289
C	-0.614415	-0.538620	1.184650
C	0.266169	2.252160	-0.943940
C	-0.136780	3.178528	2.225574
C	-2.695385	0.474871	-0.735911
C	-0.573053	-2.626196	0.053034
C	0.476949	-3.430684	0.792485
C	-3.625037	-0.288235	-0.114156
C	1.894736	-3.173285	0.305665
C	2.250291	0.693193	-0.906107
C	2.634883	2.855723	-0.743307
C	-3.898015	-1.383319	-0.990065
C	-3.109057	-1.199895	-2.072376
C	3.581064	0.950763	-0.837713
C	2.948492	-4.035909	0.925407
C	2.770221	-4.967334	1.856267
H	0.926292	0.869891	1.120536
H	-1.662426	1.673935	2.489305
H	-0.119256	1.263222	3.190067
H	-2.162697	2.497901	-1.110247
H	-2.464713	2.112946	0.560961
H	-0.669375	3.731950	1.449610
H	-0.322737	3.692905	3.168114
H	0.933983	3.257580	2.019177
H	-0.566068	-2.872021	-1.007808
H	-1.571647	-2.834369	0.438722
H	0.215763	-4.481014	0.634402
H	0.404835	-3.256853	1.868207
H	-4.061256	-0.097588	0.853209
H	2.176880	-2.129534	0.485066
H	1.943471	-3.297590	-0.782298
H	1.697066	-0.219532	-1.041495
H	2.430128	3.912017	-0.667840
H	-4.585172	-2.197828	-0.828582
H	-2.967313	-1.759607	-2.982814
H	4.388762	0.237639	-0.872253
H	3.955839	-3.855783	0.560763
H	3.607114	-5.538464	2.237383
H	1.798469	-5.209379	2.269422

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	1.439477
O1	C11	1.317686
O2	C14	1.354621
O2	C22	1.352899
O3	C11	1.205435
O4	C12	1.213397
N5	C10	1.463922
N5	C8	1.460383
N5	C12	1.349380
N6	C12	1.417420
N6	C19	1.378358
N6	C20	1.361741
N7	C23	1.372651
N7	C20	1.299725
C8	C9	1.528177
C8	C11	1.525556
C8	H26	1.092109
C9	C13	1.520485
C9	H27	1.091684
C9	H28	1.090680
C10	C14	1.481899
C10	H30	1.090383
C10	H29	1.088170
C13	H33	1.093335
C13	H31	1.091812
C13	H32	1.089746
C14	C17	1.353943
C15	C16	1.515418
C15	H35	1.090542
C15	H34	1.088974
C16	C18	1.520976
C16	H36	1.093801
C16	H37	1.092060
C17	C21	1.428616
C17	H38	1.078160
C18	C24	1.496196
C18	H40	1.096125
C18	H39	1.095995
C19	C23	1.357194
C19	H41	1.075851
C20	H42	1.078600
C21	C22	1.351849
C21	H43	1.077816
C22	H44	1.078085
C23	H45	1.078014
C24	C25	1.328847
C24	H46	1.086351
C25	H48	1.083321
C25	H47	1.082510

Solvation input


CPCM Dielectric	-0.04253617Eh
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	-1165.01529601	Eh
Nuclear Repulsion	2364.85844664	Eh
Electronic Energy	-3529.87374265	Eh
One Electron Energy	-6285.52085117	Eh
Two Electron Energy	2755.64710852	Eh
Potential Energy	-2325.03785906	Eh
Kinetic Energy	1160.02256306	Eh
Virial Ratio	2.00430400
Dispersion correction	-0.029203753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92437	-4.50592	-1.58155
y	-13.36957	11.63759	-1.73199
z	12.86981	-12.19880	0.67101
μ [Debye]			6.20080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01529601	Eh
Final Single Point Energy	-1165.04449976
CPCM Dielectric	-0.04253617	Eh
Nuclear Repulsion	2364.85844664	Eh
Dispersion correction	-0.029203753	Eh

Report data

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