eptc_CONF18_water

Title:	eptc_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368151
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF18_water
S	-1.477366	-0.165299	1.089246
O	-0.753086	1.320895	-0.960961
N	0.859510	-0.058549	-0.156599
C	1.896089	0.518388	-1.007891
C	1.269307	-1.118635	0.756353
C	2.785576	1.516777	-0.274307
C	0.885337	-2.521265	0.300639
C	-0.376099	0.466261	-0.172810
C	2.050667	2.721740	0.292857
C	1.492539	-2.930516	-1.032594
C	-3.030709	0.639082	0.614861
C	-3.737503	-0.047891	-0.536909
H	1.431314	0.986719	-1.873043
H	2.508372	-0.299164	-1.387944
H	0.879062	-0.926836	1.758884
H	2.353515	-1.053772	0.854032
H	3.325253	1.005059	0.527416
H	3.546361	1.849687	-0.984748
H	1.218865	-3.210604	1.079796
H	-0.201725	-2.611251	0.256630
H	1.322999	2.435262	1.053775
H	2.752978	3.408451	0.766061
H	1.522865	3.275430	-0.484578
H	1.230203	-3.961347	-1.272023
H	1.134862	-2.309254	-1.854137
H	2.581873	-2.865420	-1.013357
H	-3.638311	0.595675	1.518852
H	-2.839761	1.690911	0.409894
H	-3.977668	-1.081885	-0.290974
H	-4.672123	0.469371	-0.758955
H	-3.132602	-0.045077	-1.442436

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C8	1.790096
S1	C11	1.812442
O2	C8	1.222170
N3	C8	1.342542
N3	C4	1.460154
N3	C5	1.457806
C4	H13	1.088043
C4	H14	1.089827
C4	C6	1.525160
C5	H16	1.090530
C5	H15	1.092770
C5	C7	1.523968
C6	C9	1.521086
C6	H18	1.092863
C6	H17	1.093557
C7	H19	1.092481
C7	H20	1.091668
C7	C10	1.521082
C9	H22	1.090291
C9	H21	1.091131
C9	H23	1.090666
C10	H26	1.091447
C10	H24	1.090302
C10	H25	1.090336
C11	C12	1.515937
C11	H28	1.088493
C11	H27	1.090075
C12	H31	1.088987
C12	H30	1.091045
C12	H29	1.089636

Solvation input


CPCM Dielectric	-0.02019848Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-882.66594538	Eh
Nuclear Repulsion	884.99479151	Eh
Electronic Energy	-1767.66073689	Eh
One Electron Energy	-2964.22216861	Eh
Two Electron Energy	1196.56143172	Eh
Potential Energy	-1762.32380606	Eh
Kinetic Energy	879.65786068	Eh
Virial Ratio	2.00341961
Dispersion correction	-0.013076286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03305	-6.09760	0.93545
y	-2.76743	1.74206	-1.02537
z	-3.12713	3.76298	0.63585
μ [Debye]			3.88052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66594538	Eh
Final Single Point Energy	-882.67902167
CPCM Dielectric	-0.02019848	Eh
Nuclear Repulsion	884.99479151	Eh
Dispersion correction	-0.013076286	Eh

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