S_22_P_1_22_O_P_1_22_O_hess_orca

Title:	S_22_P_1_22_O_P_1_22_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487444
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20N2OS
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
S_22_P_1_22_O_P_1_22_O_hess_orca
C	-2.366323	1.647689	-1.810256
C	-1.975326	0.183120	-1.686902
N	-1.145854	-0.045434	-0.513768
C	-1.840642	-0.171838	0.756756
C	-2.645727	-1.452831	0.948253
S	0.173167	-1.137647	-0.682245
N	1.195763	-0.314049	0.362084
C	2.156752	-1.169499	1.041901
C	3.353854	-1.607039	0.207202
C	1.618543	1.033670	0.009806
C	1.521937	1.980171	1.194086
O	0.597576	-0.994239	-2.092964
H	-2.948139	1.996622	-0.956204
H	-1.478451	2.273891	-1.890187
H	-2.974504	1.802420	-2.702194
H	-1.408682	-0.104962	-2.570241
H	-2.876126	-0.443381	-1.673151
H	-1.104704	-0.073765	1.556893
H	-2.498273	0.695141	0.855543
H	-3.412490	-1.574578	0.182561
H	-3.151075	-1.440343	1.914464
H	-2.006696	-2.335669	0.921994
H	2.494076	-0.640772	1.936594
H	1.619528	-2.049672	1.402891
H	3.040002	-2.165392	-0.674593
H	3.948239	-0.759646	-0.134206
H	4.011081	-2.247080	0.796500
H	0.977896	1.395378	-0.794144
H	2.635662	1.028203	-0.393119
H	0.494357	2.045583	1.550348
H	2.149288	1.664454	2.028779
H	1.845291	2.981494	0.907419

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.520874
C1	H14	1.089419
C1	H15	1.090587
C1	H13	1.090719
C2	N3	1.454821
C2	H16	1.088285
C2	H17	1.097330
N3	C4	1.453595
N3	S6	1.720793
C4	H18	1.091532
C4	C5	1.525050
C4	H19	1.092653
C5	H22	1.090162
C5	H21	1.090457
C5	H20	1.090427
S6	O12	1.480141
S6	N7	1.677689
N7	C10	1.455744
N7	C8	1.455145
C8	H23	1.092619
C8	C9	1.523554
C8	H24	1.092533
C9	H27	1.090354
C9	H25	1.089873
C9	H26	1.089921
C10	H29	1.094034
C10	H28	1.089769
C10	C11	1.519117
C11	H30	1.089551
C11	H32	1.090589
C11	H31	1.090852

Total SCF energy

	Value	Units
Total Energy	-898.26627486	Eh
Nuclear Repulsion	956.73516344	Eh
Electronic Energy	-1855.00143831	Eh
One Electron Energy	-3129.25318315	Eh
Two Electron Energy	1274.25174484	Eh
Potential Energy	-1791.91550862	Eh
Kinetic Energy	893.64923376	Eh
Virial Ratio	2.00516650

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87159	1.63937	-0.23221
y	6.81733	-6.52863	0.28870
z	6.72402	-5.58897	1.13506
μ [Debye]			3.03489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.26627486	Eh
Dispersion correction	-0.02016303	Eh
Final Single Point Energy	-898.22895041	Eh
Nuclear Repulsion	956.73516344	Eh
Zero point vibrational energy	0.29273438	Eh


Total enthalpy	-897.9193917	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.024331	Eh
Rotational entropy	0.014882	Eh
Translational entropy	0.01979748	Eh
Final entropy	0.05901047	Eh
Final Gibbs free energy	-897.97840217	Eh

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