dodine_CONF1282_gas

Title:	dodine_CONF1282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402068
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_CONF1282_gas
N	-3.154998	3.465598	0.680154
N	-1.441967	4.878070	1.525471
N	-3.479461	4.718594	2.584049
C	0.051118	-1.426633	0.278736
C	1.048624	-2.033071	-0.700041
C	-1.080784	-0.672727	-0.407089
C	2.180585	-2.791948	-0.020330
C	-2.078166	-0.063225	0.571005
C	3.188155	-3.376778	-1.002485
C	-3.287693	0.590806	-0.092377
C	4.315006	-4.140028	-0.316924
C	-2.967408	1.750386	-1.031121
C	5.323354	-4.768823	-1.275413
C	-2.297127	2.932473	-0.343085
C	6.133460	-3.756330	-2.074390
C	-2.695156	4.296255	1.521882
H	0.577030	-0.750004	0.961364
H	-0.368898	-2.219017	0.907785
H	1.469446	-1.239104	-1.326770
H	0.521016	-2.706038	-1.384615
H	-1.609361	-1.351609	-1.085935
H	-0.652401	0.109914	-1.041739
H	1.761455	-3.596112	0.594220
H	2.699768	-2.123298	0.674962
H	-2.435959	-0.847384	1.245684
H	-1.565220	0.660147	1.213474
H	2.671043	-4.045930	-1.699259
H	3.599290	-2.566686	-1.612625
H	-3.838913	-0.172256	-0.651203
H	-3.966269	0.954987	0.681981
H	3.879257	-4.927038	0.306621
H	4.841389	-3.469422	0.371365
H	-3.897349	2.103675	-1.483374
H	-2.334506	1.413493	-1.857281
H	4.800074	-5.442696	-1.960760
H	6.008834	-5.398871	-0.702573
H	-1.317256	2.606749	0.047662
H	-2.074985	3.690689	-1.107338
H	6.880468	-4.250089	-2.696368
H	5.505789	-3.159849	-2.736777
H	6.660994	-3.066397	-1.412887
H	-1.052129	5.063244	2.434586
H	-0.772511	4.486274	0.885923
H	-3.452497	5.711866	2.755791
H	-4.423670	4.378579	2.496853

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	1.437770
N1	C16	1.268839
N2	H42	1.006356
N2	H43	1.005334
N2	C16	1.381667
N3	H44	1.008371
N3	H45	1.007345
N3	C16	1.386255
C4	H17	1.095624
C4	H18	1.095440
C4	C5	1.523414
C4	C6	1.523132
C5	C7	1.522904
C5	H19	1.095566
C5	H20	1.095398
C6	H22	1.094906
C6	C8	1.524117
C6	H21	1.095950
C7	H24	1.095479
C7	C9	1.523762
C7	H23	1.095455
C8	H25	1.094583
C8	H26	1.095056
C8	C10	1.526692
C9	C11	1.523922
C9	H27	1.095748
C9	H28	1.094327
C10	H30	1.092119
C10	C12	1.525925
C10	H29	1.094712
C11	H32	1.095688
C11	H31	1.094564
C11	C13	1.526712
C12	H34	1.093893
C12	H33	1.092765
C12	C14	1.523155
C13	C15	1.523082
C13	H35	1.094362
C13	H36	1.093156
C14	H37	1.104050
C14	H38	1.099237
C15	H40	1.090191
C15	H39	1.090264
C15	H41	1.091735

Total SCF energy

	Value	Units
Total Energy	-677.20513644	Eh
Nuclear Repulsion	1065.68011075	Eh
Electronic Energy	-1742.88524719	Eh
One Electron Energy	-3029.35635288	Eh
Two Electron Energy	1286.47110569	Eh
Potential Energy	-1351.03499201	Eh
Kinetic Energy	673.82985557	Eh
Virial Ratio	2.00500910
Dispersion correction	-0.015834710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.04224	-16.49199	0.55024
y	-18.95241	19.59705	0.64465
z	-6.84221	7.24299	0.40079
μ [Debye]			2.38302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20513644	Eh
Final Single Point Energy	-677.22097115
Nuclear Repulsion	1065.68011075	Eh
Dispersion correction	-0.015834710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License