/YGG YGG-H_cc_140_OptFreq

Title:	/YGG YGG-H_cc_140_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304022
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_cc_140_OptFreq
N	-2.332741	-1.664839	-2.002517
H	-2.347409	-2.220047	-2.845825
C	-3.602959	-1.182505	-1.505887
C	-4.103257	-2.011366	-0.328685
H	-3.547575	-0.137544	-1.191662
H	-4.331503	-1.219517	-2.313877
O	-3.400955	-2.737824	0.323262
C	-1.185838	-1.754544	-1.321180
C	-1.013137	-1.019750	0.007326
O	-0.234032	-2.401164	-1.776293
N	0.022086	-0.003759	-0.055371
H	-0.827151	-1.770683	0.775782
H	-1.925732	-0.520181	0.316489
H	-0.306160	0.950381	-0.058114
C	1.387645	-0.019023	0.046013
C	2.267712	-1.272834	-0.011335
O	1.996242	1.024393	0.130967
H	2.941598	-1.198955	0.841913
O	-5.396066	-1.789352	-0.102948
H	-5.673442	-2.304495	0.667739
N	1.593135	-2.605021	0.068992
H	2.300037	-3.315033	-0.152185
H	1.207822	-2.805444	0.987197
H	0.833956	-2.648469	-0.686577
C	3.090809	-1.248624	-1.315092
H	3.640159	-0.308753	-1.320994
H	2.404705	-1.238232	-2.165478
C	4.013655	-2.439198	-1.395588
C	5.195271	-2.477352	-0.656152
C	3.682799	-3.552717	-2.170705
C	6.022991	-3.588158	-0.686722
H	5.486122	-1.618790	-0.058948
C	4.499168	-4.672665	-2.208923
H	2.780094	-3.536675	-2.774909
C	5.675830	-4.692959	-1.464522
H	6.945358	-3.594562	-0.115432
H	4.249607	-5.530242	-2.820824
O	6.439823	-5.807999	-1.539657
H	7.241638	-5.703668	-1.021104

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.446631
N1	C8	1.337032
N1	H2	1.009772
C3	C4	1.524176
C3	H5	1.092588
C3	H6	1.088574
C4	O19	1.331016
C4	O7	1.202499
C8	C9	1.527965
C8	O10	1.237409
C9	N11	1.451845
C9	H12	1.090420
C9	H13	1.085348
N11	C15	1.369402
N11	H14	1.009027
C15	C16	1.532922
C15	O17	1.210919
C16	C25	1.542030
C16	N21	1.495403
C16	H18	1.089776
O19	H20	0.967610
N21	H24	1.071972
N21	H22	1.026034
N21	H23	1.015744
C25	C28	1.508506
C25	H27	1.092704
C25	H26	1.088659
C28	C30	1.396494
C28	C29	1.394431
C29	C31	1.385621
C29	H32	1.085530
C30	C33	1.386435
C30	H34	1.086368
C31	C35	1.395019
C31	H36	1.084977
C33	C35	1.392508
C33	H37	1.082655
C35	O38	1.353752
O38	H39	0.960567

Total SCF energy

	Value	Units
Total Energy	-1047.12832671	Eh
Nuclear Repulsion	1672.71437321	Eh
Electronic Energy	-2719.84269992	Eh
One Electron Energy	-4729.55886411	Eh
Two Electron Energy	2009.71616419	Eh
Potential Energy	-2089.08821068	Eh
Kinetic Energy	1041.95988397	Eh
Virial Ratio	2.00496031
Dispersion correction	-0.082835612	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.81513	-3.92361	-2.10849
y	0.47829	-0.67180	-0.19351
z	0.94356	0.08892	1.03248
μ [Debye]			5.98763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12832671	Eh
Final Single Point Energy	-1047.21568157
Nuclear Repulsion	1672.71437321	Eh
Zero point vibrational energy	0.32415459	Eh
Dispersion correction	-0.082835612	Eh


Total enthalpy	-1046.86931264	Eh
Final Gibbs free energy	-1046.93314939	Eh

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