eptc_CONF10_water

Title:	eptc_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368157
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_CONF10_water
S	-1.310977	1.261670	0.427514
O	-1.304245	-1.356735	0.715792
N	0.743703	-0.375200	0.772875
C	1.569255	0.807153	0.564100
C	1.433081	-1.639782	1.011228
C	1.817963	1.176503	-0.894240
C	2.104255	-2.239847	-0.217148
C	-0.594169	-0.364344	0.645794
C	2.632940	2.455880	-0.994764
C	1.153672	-2.532315	-1.366233
C	-3.071317	0.849579	0.294313
C	-3.478694	0.338835	-1.072771
H	2.523056	0.614782	1.057574
H	1.135044	1.657917	1.097206
H	0.722029	-2.349804	1.428762
H	2.183588	-1.459031	1.782928
H	2.344273	0.362197	-1.395438
H	0.866888	1.304540	-1.414797
H	2.912117	-1.587374	-0.557319
H	2.585824	-3.165474	0.108109
H	3.600152	2.351780	-0.499842
H	2.822678	2.720811	-2.034716
H	2.112258	3.295119	-0.530202
H	1.686208	-2.991490	-2.199615
H	0.360829	-3.218311	-1.064605
H	0.682222	-1.624050	-1.745540
H	-3.335647	0.153951	1.088873
H	-3.576485	1.790305	0.516550
H	-2.963908	-0.584589	-1.332261
H	-4.551040	0.137336	-1.085164
H	-3.269142	1.075015	-1.848043

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	C11	1.812832
S1	C8	1.790358
O2	C8	1.222271
N3	C8	1.343938
N3	C5	1.459870
N3	C4	1.457080
C4	H14	1.093865
C4	H13	1.090990
C4	C6	1.524805
C5	C7	1.522977
C5	H16	1.091537
C5	H15	1.088146
C6	H17	1.091465
C6	C9	1.520230
C6	H18	1.091749
C7	H20	1.092926
C7	H19	1.092739
C7	C10	1.519718
C9	H23	1.091444
C9	H22	1.089812
C9	H21	1.091459
C10	H24	1.090395
C10	H25	1.090949
C10	H26	1.091368
C11	H27	1.088620
C11	H28	1.090665
C11	C12	1.515168
C12	H30	1.091183
C12	H31	1.089458
C12	H29	1.088601

Solvation input


CPCM Dielectric	-0.02015351Eh
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	-882.66732184	Eh
Nuclear Repulsion	884.17399711	Eh
Electronic Energy	-1766.84131895	Eh
One Electron Energy	-2962.52068401	Eh
Two Electron Energy	1195.67936506	Eh
Potential Energy	-1762.32365617	Eh
Kinetic Energy	879.65633433	Eh
Virial Ratio	2.00342291
Dispersion correction	-0.013161938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.38533	-7.11944	1.26589
y	-1.30869	2.07270	0.76401
z	-8.36538	8.17648	-0.18889
μ [Debye]			3.78879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66732184	Eh
Final Single Point Energy	-882.68048377
CPCM Dielectric	-0.02015351	Eh
Nuclear Repulsion	884.17399711	Eh
Dispersion correction	-0.013161938	Eh

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