pefurazoate_CONF1921_water

Title:	pefurazoate_CONF1921_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210932
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_CONF1921_water
O	1.117777	-1.663419	-0.418956
O	-2.288818	2.367652	0.964057
O	0.023034	-2.521652	-2.177596
O	1.189303	0.672637	-2.207707
N	-0.243125	0.590201	-0.464266
N	1.337866	2.328005	-0.668318
N	1.566881	4.394286	0.061368
C	-0.870543	-0.582328	-1.063444
C	-1.726218	-0.282555	-2.292128
C	-0.453269	0.766646	0.974863
C	0.146896	-1.690528	-1.312934
C	0.761823	1.139606	-1.170656
C	-2.791891	0.767338	-2.024775
C	-1.850100	1.135135	1.308714
C	2.171994	-2.640924	-0.444395
C	2.195830	-3.405926	0.859325
C	-2.852306	0.441941	1.899592
C	0.951123	-4.246418	1.095253
C	2.673148	2.642628	-0.801011
C	0.721620	3.432906	-0.153323
C	-3.987723	1.308211	1.915162
C	-3.585933	2.459099	1.330970
C	2.791162	3.906902	-0.327550
C	0.971908	-5.073464	2.342448
C	1.952589	-5.135745	3.236995
H	-1.550759	-0.982043	-0.303042
H	-1.104626	0.020144	-3.135259
H	-2.209582	-1.215459	-2.583739
H	0.254633	1.491383	1.372318
H	-0.224957	-0.174801	1.478440
H	-3.432723	0.488455	-1.185435
H	-2.362811	1.746498	-1.811504
H	-3.430572	0.879946	-2.900784
H	3.099590	-2.084832	-0.576822
H	2.055969	-3.313064	-1.293805
H	2.352739	-2.713083	1.690350
H	3.079317	-4.048856	0.824325
H	-2.791928	-0.567031	2.276134
H	0.786647	-4.913951	0.242006
H	0.061085	-3.608886	1.131964
H	3.399042	1.946045	-1.184219
H	-0.342097	3.489699	0.008269
H	-4.969029	1.097723	2.308023
H	-4.083495	3.392137	1.120410
H	3.690200	4.495424	-0.242362
H	0.081255	-5.672076	2.509303
H	1.867396	-5.767701	4.111904
H	2.871833	-4.569975	3.144091

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	1.437893
O1	C11	1.320054
O2	C14	1.352908
O2	C22	1.351109
O3	C11	1.205715
O4	C12	1.215020
N5	C10	1.465055
N5	C8	1.458592
N5	C12	1.345642
N6	C12	1.412962
N6	C19	1.378250
N6	C20	1.365937
N7	C23	1.373923
N7	C20	1.298002
C8	C9	1.526993
C8	C11	1.524970
C8	H26	1.095754
C9	C13	1.519675
C9	H28	1.090407
C9	H27	1.090355
C10	C14	1.482693
C10	H30	1.091805
C10	H29	1.088274
C13	H31	1.092215
C13	H32	1.090114
C13	H33	1.089948
C14	C17	1.354279
C15	C16	1.511781
C15	H34	1.089591
C15	H35	1.089372
C16	C18	1.520324
C16	H36	1.093277
C16	H37	1.093222
C17	C21	1.428229
C17	H38	1.078635
C18	C24	1.496640
C18	H39	1.095757
C18	H40	1.095428
C19	C23	1.355168
C19	H41	1.076568
C20	H42	1.077419
C21	C22	1.351761
C21	H43	1.077778
C22	H44	1.078176
C23	H45	1.077907
C24	C25	1.328845
C24	H46	1.086020
C25	H48	1.083391
C25	H47	1.082632

Solvation input


CPCM Dielectric	-0.04337141Eh
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	-1165.01723169	Eh
Nuclear Repulsion	2303.93711608	Eh
Electronic Energy	-3468.95434777	Eh
One Electron Energy	-6163.94657785	Eh
Two Electron Energy	2694.99223008	Eh
Potential Energy	-2325.05229628	Eh
Kinetic Energy	1160.03506459	Eh
Virial Ratio	2.00429484
Dispersion correction	-0.026498489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81012	1.82100	-0.98911
y	-19.45240	18.26427	-1.18813
z	6.80919	-4.68653	2.12266
μ [Debye]			6.67467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01723169	Eh
Final Single Point Energy	-1165.04373018
CPCM Dielectric	-0.04337141	Eh
Nuclear Repulsion	2303.93711608	Eh
Dispersion correction	-0.026498489	Eh

Report data

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