esprocarb_CONF54_water

Title:	esprocarb_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367953
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF54_water
S	-0.456407	1.764123	0.471214
O	0.457642	-0.388557	1.693933
N	1.887500	0.559244	0.200238
C	2.964823	-0.398317	0.507854
C	3.144624	-1.434604	-0.613757
C	4.254555	0.336270	0.860144
C	4.266235	-2.412570	-0.275035
C	1.856808	-2.206580	-0.880792
C	2.094719	1.519083	-0.881161
C	0.720822	0.463287	0.857865
C	1.468062	1.136678	-2.213333
C	-1.927462	1.207114	1.385686
C	-2.847324	0.369035	0.550168
C	-2.665409	-1.007445	0.429747
C	-3.904879	0.967174	-0.130657
C	-3.524286	-1.766655	-0.352266
C	-4.764202	0.209437	-0.914585
C	-4.577296	-1.161436	-1.026411
H	2.647492	-0.935416	1.401528
H	3.434909	-0.905953	-1.529109
H	4.061565	1.158288	1.549868
H	4.945876	-0.342778	1.357112
H	4.769740	0.737251	-0.014096
H	5.242019	-1.930176	-0.222941
H	4.085022	-2.907107	0.682596
H	4.332631	-3.190911	-1.036836
H	1.556601	-2.781559	-0.001548
H	1.022867	-1.559962	-1.155944
H	1.998623	-2.912927	-1.700293
H	1.746634	2.505559	-0.566315
H	3.168577	1.635402	-1.012206
H	1.924010	0.241175	-2.632957
H	0.395157	0.967377	-2.131887
H	1.620770	1.948894	-2.924934
H	-2.422861	2.127568	1.695666
H	-1.603584	0.692854	2.288837
H	-1.853022	-1.493306	0.954200
H	-4.060114	2.036095	-0.042102
H	-3.372539	-2.835472	-0.431702
H	-5.583456	0.690533	-1.433121
H	-5.247666	-1.754824	-1.634521

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	C10	1.796536
S1	C12	1.819484
O2	C10	1.222257
N3	C9	1.460703
N3	C4	1.473830
N3	C10	1.342691
C4	H19	1.089875
C4	C5	1.537605
C4	C6	1.525495
C5	C7	1.526159
C5	H20	1.096178
C5	C8	1.525033
C6	H22	1.089040
C6	H23	1.091099
C6	H21	1.090265
C7	H25	1.092915
C7	H24	1.089758
C7	H26	1.091130
C8	H27	1.092609
C8	H29	1.091155
C8	H28	1.090542
C9	H30	1.092440
C9	H31	1.088060
C9	C11	1.521057
C11	H33	1.089230
C11	H34	1.090592
C11	H32	1.088990
C12	H36	1.088596
C12	H35	1.090295
C12	C13	1.498871
C13	C14	1.393661
C13	C15	1.392737
C14	C16	1.387665
C14	H37	1.082167
C15	H38	1.083758
C15	C17	1.388216
C16	C18	1.389097
C16	H39	1.082454
C17	C18	1.388068
C17	H40	1.082363
C18	H41	1.082268

Solvation input


CPCM Dielectric	-0.02385809Eh
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	-1113.72661743	Eh
Nuclear Repulsion	1502.20558895	Eh
Electronic Energy	-2615.93220638	Eh
One Electron Energy	-4505.02957086	Eh
Two Electron Energy	1889.09736449	Eh
Potential Energy	-2223.37074250	Eh
Kinetic Energy	1109.64412507	Eh
Virial Ratio	2.00367910
Dispersion correction	-0.020228722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36454	-20.40690	0.95764
y	-8.24491	8.87145	0.62654
z	-8.32655	7.16042	-1.16613
μ [Debye]			4.15294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72661743	Eh
Final Single Point Energy	-1113.74684615
CPCM Dielectric	-0.02385809	Eh
Nuclear Repulsion	1502.20558895	Eh
Dispersion correction	-0.020228722	Eh

Report data

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