pefurazoate_CONF414_gas

Title:	pefurazoate_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435566
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_CONF414_gas
O	0.393198	-1.915606	0.600386
O	-3.974488	0.546755	-0.194765
O	-0.447968	-1.683900	2.657660
O	-0.105340	1.529445	-2.137323
N	-0.573668	0.405385	-0.232751
N	1.489475	1.522821	-0.525546
N	3.569095	1.327625	0.189255
C	-0.417086	0.234036	1.200582
C	-1.549127	0.853026	2.023041
C	-1.757422	-0.168235	-0.874230
C	-0.182512	-1.228885	1.581621
C	0.213559	1.164637	-1.032384
C	-1.694399	2.346594	1.777456
C	-2.927494	0.744765	-1.029100
C	0.744398	-3.280834	0.865726
C	1.343345	-3.866203	-0.393766
C	-3.204984	1.772214	-1.869739
C	2.668865	-3.237284	-0.831260
C	2.118642	2.713577	-0.811384
C	2.431981	0.722214	0.064351
C	-4.504006	2.240358	-1.516762
C	-4.917324	1.456915	-0.495097
C	3.385407	2.575977	-0.342916
C	3.743796	-3.374765	0.201020
C	4.488856	-2.388021	0.682806
H	0.492418	0.759259	1.503304
H	-2.492593	0.338647	1.837819
H	-1.316553	0.675241	3.073271
H	-2.063613	-1.040440	-0.294725
H	-1.459302	-0.540364	-1.853984
H	-0.763829	2.876703	1.990973
H	-1.979636	2.575918	0.750841
H	-2.462315	2.763888	2.427548
H	-0.147843	-3.835586	1.164334
H	1.452705	-3.318521	1.697028
H	0.617314	-3.805326	-1.208378
H	1.496297	-4.933218	-0.205613
H	-2.557959	2.150871	-2.641474
H	2.529650	-2.187841	-1.099717
H	2.988823	-3.741026	-1.748833
H	1.611145	3.522524	-1.306155
H	2.232471	-0.299391	0.343555
H	-5.053587	3.049152	-1.968360
H	-5.822877	1.424659	0.087381
H	4.179384	3.304619	-0.359010
H	3.916031	-4.384397	0.567874
H	5.254548	-2.577051	1.423129
H	4.386485	-1.359952	0.355419

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	1.434432
O1	C11	1.328853
O2	C14	1.353336
O2	C22	1.344444
O3	C11	1.198067
O4	C12	1.206512
N5	C12	1.354844
N5	C10	1.463492
N5	C8	1.452006
N6	C12	1.418852
N6	C20	1.370134
N6	C19	1.376755
N7	C20	1.294277
N7	C23	1.369427
C8	C9	1.530067
C8	C11	1.529821
C8	H26	1.093022
C9	C13	1.520579
C9	H28	1.090267
C9	H27	1.090422
C10	H30	1.089621
C10	H29	1.091018
C10	C14	1.492187
C13	H32	1.089903
C13	H31	1.092047
C13	H33	1.089242
C14	C17	1.356218
C15	H35	1.092786
C15	C16	1.512519
C15	H34	1.092250
C16	H37	1.094220
C16	H36	1.092895
C16	C18	1.530994
C17	H38	1.075917
C17	C21	1.425205
C18	H39	1.092145
C18	C24	1.496656
C18	H40	1.094564
C19	C23	1.357604
C19	H41	1.075522
C20	H42	1.077699
C21	C22	1.352189
C21	H43	1.077092
C22	H44	1.077194
C23	H45	1.077765
C24	H46	1.087935
C24	C25	1.326988
C25	H47	1.081709
C25	H48	1.083784

Total SCF energy

	Value	Units
Total Energy	-1164.99991000	Eh
Nuclear Repulsion	2337.30083476	Eh
Electronic Energy	-3502.30074477	Eh
One Electron Energy	-6230.73441031	Eh
Two Electron Energy	2728.43366554	Eh
Potential Energy	-2325.06769940	Eh
Kinetic Energy	1160.06778940	Eh
Virial Ratio	2.00425158
Dispersion correction	-0.028337765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59138	-5.56333	-0.97195
y	-8.30243	7.91270	-0.38974
z	4.15305	-4.27064	-0.11759
μ [Debye]			2.67844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99991	Eh
Final Single Point Energy	-1165.02824777
Nuclear Repulsion	2337.30083476	Eh
Dispersion correction	-0.028337765	Eh

Report data

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