eptc_CONF42_water

Title:	eptc_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368139
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_CONF42_water
S	-1.449625	0.877299	-0.281437
O	-1.090458	-1.232011	1.251334
N	0.788423	-0.438661	0.268632
C	1.464305	0.575668	-0.525863
C	1.610430	-1.465220	0.905139
C	1.912133	1.779881	0.290623
C	1.546716	-2.822770	0.217388
C	-0.528192	-0.423502	0.525463
C	2.633403	2.801030	-0.573118
C	2.057380	-2.817582	-1.215023
C	-3.135354	0.482040	0.265545
C	-4.092406	1.449914	-0.406275
H	0.826070	0.889228	-1.355717
H	2.329555	0.103654	-0.992585
H	1.325842	-1.563414	1.953748
H	2.637491	-1.098002	0.900728
H	1.043998	2.240373	0.768425
H	2.570167	1.440912	1.095243
H	2.146140	-3.514300	0.814795
H	0.523843	-3.203690	0.247768
H	3.520786	2.370813	-1.040697
H	1.988203	3.174449	-1.370384
H	2.955795	3.658511	0.017428
H	1.469397	-2.161798	-1.858696
H	3.096954	-2.488762	-1.267091
H	2.008321	-3.818256	-1.645737
H	-3.371922	-0.544236	-0.011044
H	-3.194948	0.570948	1.349122
H	-3.878179	2.485694	-0.143250
H	-4.063266	1.360475	-1.492081
H	-5.109813	1.231346	-0.083046

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	1.815792
S1	C8	1.786676
O2	C8	1.223404
N3	C4	1.454958
N3	C8	1.341517
N3	C5	1.461048
C4	C6	1.522277
C4	H14	1.090543
C4	H13	1.092850
C5	H16	1.090744
C5	C7	1.523156
C5	H15	1.090969
C6	C9	1.519547
C6	H18	1.093308
C6	H17	1.092706
C7	C10	1.520725
C7	H19	1.092894
C7	H20	1.091921
C9	H23	1.089933
C9	H21	1.091405
C9	H22	1.091493
C10	H26	1.090536
C10	H25	1.091580
C10	H24	1.090913
C11	H28	1.088850
C11	H27	1.088902
C11	C12	1.517917
C12	H30	1.089873
C12	H29	1.089915
C12	H31	1.089663

Solvation input


CPCM Dielectric	-0.02086845Eh
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	-882.66702800	Eh
Nuclear Repulsion	865.55209430	Eh
Electronic Energy	-1748.21912231	Eh
One Electron Energy	-2925.16089833	Eh
Two Electron Energy	1176.94177603	Eh
Potential Energy	-1762.31736393	Eh
Kinetic Energy	879.65033592	Eh
Virial Ratio	2.00342942
Dispersion correction	-0.011916755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52773	-7.44763	1.08010
y	1.19449	-0.50813	0.68636
z	-4.24614	3.55212	-0.69402
μ [Debye]			3.70036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.667028	Eh
Final Single Point Energy	-882.67894476
CPCM Dielectric	-0.02086845	Eh
Nuclear Repulsion	865.5520943	Eh
Dispersion correction	-0.011916755	Eh

Report data

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