pefurazoate_CONF838_gas

Title:	pefurazoate_CONF838_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435507
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_CONF838_gas
O	-0.143451	-2.178490	-0.754696
O	-2.310123	2.277190	1.396310
O	-1.062703	-2.124201	-2.792203
O	1.108058	0.283436	-1.775508
N	-0.618251	0.406681	-0.315440
N	1.425815	1.502219	0.108762
N	3.284262	2.336195	0.956819
C	-1.462950	-0.289326	-1.279046
C	-1.883054	0.574582	-2.466622
C	-0.986736	0.255570	1.090270
C	-0.857307	-1.617536	-1.727623
C	0.645990	0.683046	-0.735071
C	-2.571397	1.862202	-2.041655
C	-2.264482	0.929566	1.430831
C	0.588331	-3.363117	-1.074436
C	1.499743	-3.685916	0.089333
C	-3.479771	0.440364	1.777507
C	2.510135	-2.581806	0.406083
C	1.056522	2.600742	0.860422
C	2.789523	1.413764	0.196804
C	-4.330449	1.569779	1.967066
C	-3.562663	2.653433	1.717538
C	2.217197	3.089327	1.367440
C	3.478608	-2.995426	1.466766
C	4.792128	-3.080502	1.307131
H	-2.381794	-0.542031	-0.736117
H	-1.023173	0.790916	-3.100150
H	-2.563166	-0.021220	-3.076304
H	-0.177087	0.616606	1.723280
H	-1.098666	-0.808081	1.318638
H	-2.932575	2.402072	-2.916566
H	-3.431987	1.669461	-1.397428
H	-1.898540	2.529358	-1.504047
H	1.169608	-3.196946	-1.984908
H	-0.102833	-4.186927	-1.270150
H	2.036724	-4.603556	-0.165124
H	0.905978	-3.918372	0.978393
H	-3.739114	-0.600146	1.888071
H	1.976034	-1.687721	0.741072
H	3.047836	-2.299929	-0.503828
H	0.040197	2.944077	0.933625
H	3.342731	0.640200	-0.311668
H	-5.369611	1.570070	2.249323
H	-3.760104	3.712289	1.731347
H	2.345539	3.951669	2.001822
H	3.049189	-3.247691	2.432926
H	5.444218	-3.388441	2.112840
H	5.267882	-2.839746	0.364036

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	C11	1.330732
O1	C15	1.428664
O2	C22	1.346701
O2	C14	1.348838
O3	C11	1.196757
O4	C12	1.206526
N5	C10	1.461039
N5	C8	1.458245
N5	C12	1.360431
N6	C20	1.369407
N6	C12	1.411108
N6	C19	1.381348
N7	C23	1.369104
N7	C20	1.293549
C8	H26	1.096771
C8	C9	1.527469
C8	C11	1.527143
C9	H28	1.090525
C9	C13	1.520651
C9	H27	1.089749
C10	H29	1.089303
C10	H30	1.093633
C10	C14	1.484213
C13	H33	1.089429
C13	H31	1.089669
C13	H32	1.092150
C14	C17	1.355150
C15	H35	1.093012
C15	C16	1.513020
C15	H34	1.092911
C16	C18	1.529798
C16	H36	1.093234
C16	H37	1.094084
C17	H38	1.078028
C17	C21	1.426592
C18	H40	1.093853
C18	C24	1.494681
C18	H39	1.094015
C19	C23	1.357553
C19	H41	1.075246
C20	H42	1.078417
C21	H43	1.076813
C21	C22	1.351320
C22	H44	1.077195
C23	H45	1.078214
C24	C25	1.325917
C24	H46	1.086970
C25	H47	1.081302
C25	H48	1.083390

Total SCF energy

	Value	Units
Total Energy	-1165.00103600	Eh
Nuclear Repulsion	2338.29731760	Eh
Electronic Energy	-3503.29835360	Eh
One Electron Energy	-6232.69278351	Eh
Two Electron Energy	2729.39442991	Eh
Potential Energy	-2325.08130790	Eh
Kinetic Energy	1160.08027190	Eh
Virial Ratio	2.00424174
Dispersion correction	-0.027984354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30904	-2.10767	-1.79864
y	-10.02191	9.69298	-0.32893
z	1.26810	-0.00424	1.26386
μ [Debye]			5.64979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.001036	Eh
Final Single Point Energy	-1165.02902036
Nuclear Repulsion	2338.2973176	Eh
Dispersion correction	-0.027984354	Eh

Report data

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