S_14_P_1_14_O_P_1_14_O_opt_orca

Title:	S_14_P_1_14_O_P_1_14_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487337
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_14_P_1_14_O_P_1_14_O_opt_orca
C	2.043807	0.181993	-0.020493
N	1.127172	-0.885678	0.316554
S	-0.106822	-1.212693	-0.779664
N	-0.887724	0.304908	-0.821149
C	-1.729358	0.647379	0.312925
O	-0.967857	-2.185890	-0.076930
H	1.607702	1.183165	0.031792
H	2.902984	0.132090	0.646746
H	2.415021	0.032274	-1.034578
H	0.787216	-0.878789	1.272054
H	-1.375733	0.396840	-1.703611
H	-1.123781	0.707879	1.217111
H	-2.151704	1.636580	0.145377
H	-2.541022	-0.060159	0.493867

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	H8	1.088983
C1	H7	1.093283
C1	N2	1.446977
C1	H9	1.090222
N2	S3	1.682669
N2	H10	1.014198
S3	O6	1.477271
S3	N4	1.707232
N4	H11	1.012592
N4	C5	1.453189
C5	H12	1.089925
C5	H13	1.088562
C5	H14	1.091856

Total SCF energy

	Value	Units
Total Energy	-662.88141054	Eh
Nuclear Repulsion	344.42216199	Eh
Electronic Energy	-1007.30357253	Eh
One Electron Energy	-1593.90270867	Eh
Two Electron Energy	586.59913613	Eh
Potential Energy	-1323.23677808	Eh
Kinetic Energy	660.35536754	Eh
Virial Ratio	2.00382528

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25919	-1.07134	0.18785
y	7.73033	-6.29118	1.43914
z	3.01241	-3.07640	-0.06399
μ [Debye]			3.69263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-662.88141054	Eh
Dispersion correction	-0.00677292	Eh
Final Single Point Energy	-662.86150158	Eh
Nuclear Repulsion	344.42216199	Eh

Report data

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