dodine_CONF835_gas

Title:	dodine_CONF835_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401941
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF835_gas
N	-0.422932	2.634179	-0.209819
N	0.150713	4.589849	1.007005
N	1.595857	3.688803	-0.543441
C	-1.602932	-2.918099	0.517388
C	-0.600414	-4.067400	0.434754
C	-1.980810	-2.321102	-0.834780
C	0.741297	-3.704426	-0.203149
C	-2.754356	-1.008130	-0.743276
C	1.422589	-2.486980	0.410976
C	-1.930992	0.126937	-0.142850
C	2.812049	-2.236844	-0.162711
C	-2.572578	1.497531	-0.297254
C	3.498460	-0.989232	0.387569
C	-1.747231	2.602031	0.350512
C	2.869662	0.321686	-0.069140
C	0.365463	3.583254	0.086022
H	-1.195945	-2.141203	1.169023
H	-2.510428	-3.270501	1.017240
H	-1.041681	-4.900335	-0.121576
H	-0.420186	-4.444468	1.446272
H	-2.563242	-3.056764	-1.398315
H	-1.079668	-2.138387	-1.428458
H	0.612039	-3.534595	-1.276519
H	1.407863	-4.569120	-0.123561
H	-3.074864	-0.720848	-1.749803
H	-3.673310	-1.151626	-0.164566
H	0.798803	-1.602144	0.256765
H	1.498244	-2.615552	1.497025
H	-1.750483	-0.060502	0.920650
H	-0.945372	0.153745	-0.615121
H	2.747679	-2.160750	-1.254048
H	3.440623	-3.109812	0.039078
H	-3.573845	1.497353	0.145682
H	-2.701463	1.724699	-1.359659
H	4.548588	-0.999307	0.083393
H	3.503258	-1.032456	1.481176
H	-2.283605	3.556975	0.221569
H	-1.717559	2.415399	1.435237
H	2.895386	0.403678	-1.158259
H	1.828991	0.426332	0.239996
H	3.414262	1.174772	0.338752
H	0.562281	5.480514	0.783272
H	-0.786710	4.671219	1.360885
H	2.364933	3.902399	0.072878
H	1.787538	2.875636	-1.107190

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.438323
N1	C16	1.268792
N2	C16	1.381145
N2	H42	1.006344
N2	H43	1.005293
N3	C16	1.386086
N3	H44	1.008440
N3	H45	1.007867
C4	H17	1.092627
C4	H18	1.094344
C4	C5	1.527339
C4	C6	1.525633
C5	H20	1.094455
C5	H19	1.094532
C5	C7	1.529333
C6	H21	1.094531
C6	H22	1.094484
C6	C8	1.526644
C7	H24	1.094687
C7	H23	1.094383
C7	C9	1.524298
C8	H26	1.095433
C8	H25	1.094693
C8	C10	1.525391
C9	H28	1.096247
C9	H27	1.093538
C9	C11	1.523904
C10	H29	1.094874
C10	H30	1.093254
C10	C12	1.521184
C11	C13	1.526599
C11	H32	1.094485
C11	H31	1.095879
C12	H33	1.094864
C12	H34	1.094039
C12	C14	1.523391
C13	C15	1.523967
C13	H35	1.093340
C13	H36	1.094471
C14	H38	1.101063
C14	H37	1.102833
C15	H39	1.092504
C15	H40	1.090648
C15	H41	1.091202

Total SCF energy

	Value	Units
Total Energy	-677.20240961	Eh
Nuclear Repulsion	1163.23944836	Eh
Electronic Energy	-1840.44185797	Eh
One Electron Energy	-3224.65195362	Eh
Two Electron Energy	1384.21009565	Eh
Potential Energy	-1351.02928171	Eh
Kinetic Energy	673.82687210	Eh
Virial Ratio	2.00500950
Dispersion correction	-0.019230485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62585	-1.34642	0.27943
y	-12.37037	13.22917	0.85880
z	0.57291	-0.08452	0.48839
μ [Debye]			2.60970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20240961	Eh
Final Single Point Energy	-677.2216401
Nuclear Repulsion	1163.23944836	Eh
Dispersion correction	-0.019230485	Eh

Report data

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