pefurazoate_CONF597_water

Title:	pefurazoate_CONF597_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210883
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_CONF597_water
O	-1.183925	-0.893443	-0.499376
O	1.866484	-0.895308	-0.570556
O	-3.116729	0.125591	-0.017524
O	-0.856139	1.907397	-1.292493
N	0.180465	1.204395	0.589220
N	1.383721	2.251529	-1.136216
N	2.990405	2.527745	-2.614697
C	-1.101633	0.776432	1.144850
C	-1.871618	1.932428	1.771690
C	1.393999	0.672645	1.208982
C	-1.927102	-0.008656	0.129291
C	0.149944	1.777560	-0.623850
C	-1.103715	2.585796	2.909778
C	1.685174	-0.709049	0.755643
C	-1.777090	-1.727872	-1.503672
C	-2.660586	-2.831249	-0.959985
C	1.792599	-1.889247	1.409008
C	-2.003852	-3.758321	0.066717
C	2.288409	3.118231	-0.564855
C	1.857594	1.937970	-2.372152
C	2.047949	-2.877539	0.408361
C	2.072656	-2.215725	-0.770149
C	3.263008	3.275558	-1.497054
C	-1.680193	-3.088987	1.371950
C	-2.551338	-2.903187	2.357119
H	-0.864499	0.057559	1.937631
H	-2.124578	2.673205	1.010963
H	-2.815901	1.543934	2.155095
H	1.256107	0.671927	2.288786
H	2.238213	1.333404	1.021783
H	-1.694540	3.385524	3.355664
H	-0.874624	1.868768	3.700361
H	-0.164457	3.028722	2.576480
H	-0.922603	-2.153087	-2.029335
H	-2.330924	-1.110657	-2.214360
H	-2.955833	-3.425927	-1.828723
H	-3.580987	-2.421074	-0.542460
H	1.691894	-2.039069	2.472208
H	-1.096368	-4.192359	-0.361165
H	-2.692110	-4.587649	0.245583
H	2.142264	3.565467	0.403755
H	1.338492	1.262861	-3.033853
H	2.185853	-3.936519	0.552627
H	2.228210	-2.532616	-1.788691
H	4.143461	3.893335	-1.426025
H	-0.666563	-2.722651	1.492718
H	-2.270656	-2.395953	3.271727
H	-3.577594	-3.248557	2.291113

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	1.434129
O1	C11	1.315440
O2	C14	1.351432
O2	C22	1.351238
O3	C11	1.206146
O4	C12	1.214967
N5	C10	1.462712
N5	C8	1.461387
N5	C12	1.342009
N6	C12	1.417523
N6	C19	1.376984
N6	C20	1.360299
N7	C23	1.372102
N7	C20	1.299971
C8	C11	1.526146
C8	C9	1.523854
C8	H26	1.096135
C9	C13	1.520463
C9	H27	1.091533
C9	H28	1.090687
C10	C14	1.483030
C10	H29	1.088573
C10	H30	1.088275
C13	H32	1.091620
C13	H33	1.090631
C13	H31	1.089703
C14	C17	1.353253
C15	C16	1.514464
C15	H35	1.092137
C15	H34	1.089623
C16	C18	1.531300
C16	H36	1.093398
C16	H37	1.090738
C17	C21	1.429412
C17	H38	1.078417
C18	C24	1.502131
C18	H39	1.093160
C18	H40	1.092464
C19	C23	1.357789
C19	H41	1.076840
C20	H42	1.078465
C21	C22	1.351848
C21	H43	1.077622
C22	H44	1.077982
C23	H45	1.077910
C24	C25	1.328147
C24	H46	1.084543
C25	H48	1.084822
C25	H47	1.082856

Solvation input


CPCM Dielectric	-0.04752243Eh
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	-1165.01210706	Eh
Nuclear Repulsion	2422.81295661	Eh
Electronic Energy	-3587.82506367	Eh
One Electron Energy	-6402.44201135	Eh
Two Electron Energy	2814.61694769	Eh
Potential Energy	-2325.08199625	Eh
Kinetic Energy	1160.06988919	Eh
Virial Ratio	2.00426028
Dispersion correction	-0.030972686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.60974	11.62308	1.01335
y	-11.04120	9.41098	-1.63021
z	14.77156	-12.27145	2.50011
μ [Debye]			8.01170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01210706	Eh
Final Single Point Energy	-1165.04307975
CPCM Dielectric	-0.04752243	Eh
Nuclear Repulsion	2422.81295661	Eh
Dispersion correction	-0.030972686	Eh

Report data

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