dodine_CONF590_gas

Title:	dodine_CONF590_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401969
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_CONF590_gas
N	-0.746747	2.029902	-0.057260
N	-0.887251	3.947801	1.352520
N	0.647603	2.283978	1.751670
C	-1.461522	-2.412598	0.190611
C	-0.079393	-1.827623	-0.080097
C	-2.506316	-2.076893	-0.873049
C	0.946597	-2.263406	0.960392
C	-2.669281	-0.586229	-1.163558
C	2.309174	-1.591161	0.822144
C	-3.062029	0.241370	0.053519
C	3.051068	-1.920127	-0.467368
C	-3.195685	1.734562	-0.230461
C	4.445410	-1.307449	-0.523987
C	-1.926687	2.373001	-0.804831
C	5.188510	-1.633776	-1.811220
C	-0.382184	2.727526	0.939521
H	-1.807353	-2.073577	1.172254
H	-1.383289	-3.501906	0.269083
H	-0.132282	-0.733788	-0.095917
H	0.247695	-2.130223	-1.080537
H	-3.469835	-2.497161	-0.567333
H	-2.239533	-2.585593	-1.804768
H	1.074314	-3.350865	0.919910
H	0.549610	-2.047130	1.957559
H	-1.735873	-0.201774	-1.581651
H	-3.424153	-0.458993	-1.946837
H	2.184127	-0.504020	0.894242
H	2.935486	-1.875666	1.673809
H	-4.010736	-0.130197	0.454502
H	-2.323512	0.106521	0.846359
H	2.473235	-1.574772	-1.329660
H	3.128308	-3.008264	-0.572086
H	-3.469762	2.243727	0.699604
H	-4.019668	1.913280	-0.929138
H	5.028992	-1.655729	0.333865
H	4.367124	-0.221531	-0.412723
H	-1.782377	2.018025	-1.827797
H	-2.095448	3.456051	-0.913232
H	4.648542	-1.263431	-2.684189
H	6.182777	-1.186632	-1.825821
H	5.310495	-2.711101	-1.935580
H	-0.886322	4.096380	2.347572
H	-1.748825	4.234690	0.922402
H	1.319458	2.989372	2.011710
H	1.087199	1.458588	1.376624

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	C16	1.270101
N1	C14	1.438345
N2	C16	1.383738
N2	H42	1.006084
N2	H43	1.004797
N3	C16	1.384479
N3	H44	1.008261
N3	H45	1.007558
C4	H17	1.094604
C4	H18	1.094929
C4	C6	1.528288
C4	C5	1.525044
C5	C7	1.524854
C5	H20	1.095187
C5	H19	1.095227
C6	H21	1.094740
C6	H22	1.094554
C6	C8	1.527427
C7	C9	1.525661
C7	H23	1.095681
C7	H24	1.094859
C8	C10	1.523302
C8	H26	1.095238
C8	H25	1.092638
C9	H27	1.096682
C9	H28	1.094780
C9	C11	1.523636
C10	C12	1.525821
C10	H30	1.091873
C10	H29	1.094940
C11	H32	1.095890
C11	C13	1.524064
C11	H31	1.093942
C12	H34	1.095006
C12	C14	1.532273
C12	H33	1.095166
C13	H36	1.094407
C13	C15	1.521728
C13	H35	1.094430
C14	H38	1.101466
C14	H37	1.092379
C15	H41	1.091318
C15	H40	1.090283
C15	H39	1.091236

Total SCF energy

	Value	Units
Total Energy	-677.20158766	Eh
Nuclear Repulsion	1166.06337236	Eh
Electronic Energy	-1843.26496002	Eh
One Electron Energy	-3230.26950083	Eh
Two Electron Energy	1387.00454080	Eh
Potential Energy	-1351.02362876	Eh
Kinetic Energy	673.82204110	Eh
Virial Ratio	2.00501549
Dispersion correction	-0.019106177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61484	-5.67445	-0.05962
y	-10.67697	11.49415	0.81718
z	-3.76120	4.34710	0.58590
μ [Debye]			2.56031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20158766	Eh
Final Single Point Energy	-677.22069384
Nuclear Repulsion	1166.06337236	Eh
Dispersion correction	-0.019106177	Eh

Report data

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