/YGG YGG-H_tc_076_OptFreq

Title:	/YGG YGG-H_tc_076_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303604
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_tc_076_OptFreq
N	-3.437073	1.697596	0.518944
H	-4.369832	1.350238	0.681049
C	-3.181461	3.123028	0.632979
C	-2.612515	3.768038	-0.634530
H	-4.127225	3.620252	0.852293
H	-2.499331	3.361594	1.449242
O	-1.916663	4.736386	-0.589325
C	-2.479823	0.735099	0.480569
C	-1.030116	1.207516	0.395981
O	-2.739730	-0.453580	0.495851
N	-0.216191	0.014271	0.312186
H	-0.764551	1.795782	1.278119
H	-0.873314	1.845884	-0.476672
H	-0.747834	-0.847530	0.280532
C	1.109162	0.054230	0.299528
C	1.849361	-1.293999	0.166518
O	1.778954	1.081186	0.357139
H	1.675428	-1.679395	-0.839024
O	-2.944735	3.181165	-1.798472
H	-3.512945	2.418688	-1.637814
N	3.290340	-0.897058	0.270284
H	3.874724	-1.260424	-0.476845
H	3.245253	0.152975	0.249902
H	3.660629	-1.187855	1.183332
C	1.498859	-2.351315	1.228054
H	1.895653	-3.314928	0.902468
H	0.413613	-2.459803	1.260459
C	2.057702	-1.991858	2.583021
C	1.471109	-0.995719	3.370369
C	3.214931	-2.608230	3.054067
C	2.022872	-0.624961	4.580200
H	0.557117	-0.514474	3.039774
C	3.782971	-2.244694	4.270165
H	3.670943	-3.411576	2.482059
C	3.187650	-1.247712	5.036452
H	1.565096	0.138258	5.196617
H	4.675870	-2.747742	4.625268
O	3.675522	-0.838953	6.227720
H	4.454245	-1.346349	6.471308

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	1.452652
N1	C8	1.358014
N1	H2	1.008452
C3	C4	1.531769
C3	H5	1.090779
C3	H6	1.090184
C4	O19	1.345196
C4	O7	1.193294
C8	C9	1.527083
C8	O10	1.216858
C9	N11	1.446834
C9	H12	1.093046
C9	H13	1.092531
N11	C15	1.326016
N11	H14	1.013088
C15	C16	1.543797
C15	O17	1.227428
C16	C25	1.538710
C16	N21	1.498249
C16	H18	1.090824
O19	H20	0.964388
N21	H23	1.051198
N21	H24	1.027294
N21	H22	1.015747
C25	C28	1.509122
C25	H26	1.091788
C25	H27	1.091136
C28	C29	1.398678
C28	C30	1.393190
C29	C31	1.380433
C29	H32	1.084560
C30	C33	1.390583
C30	H34	1.086510
C31	C35	1.397388
C31	H36	1.082604
C33	C35	1.391250
C33	H37	1.084631
C35	O38	1.350638
O38	H39	0.960831

Total SCF energy

	Value	Units
Total Energy	-1047.12493020	Eh
Nuclear Repulsion	1696.28800956	Eh
Electronic Energy	-2743.41293976	Eh
One Electron Energy	-4776.12500380	Eh
Two Electron Energy	2032.71206404	Eh
Potential Energy	-2089.08536148	Eh
Kinetic Energy	1041.96043128	Eh
Virial Ratio	2.00495652
Dispersion correction	-0.082221983	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.99400	-3.85839	2.13561
y	-8.12094	5.22302	-2.89792
z	0.71586	-1.09372	-0.37785
μ [Debye]			9.20030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1249302	Eh
Final Single Point Energy	-1047.21352465
Nuclear Repulsion	1696.28800956	Eh
Zero point vibrational energy	0.32324511	Eh
Dispersion correction	-0.082221983	Eh


Total enthalpy	-1046.86656867	Eh
Final Gibbs free energy	-1046.93070782	Eh

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