esprocarb_CONF91_water

Title:	esprocarb_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367927
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_CONF91_water
S	-0.404795	2.186439	0.720534
O	0.332645	-0.053681	1.869113
N	1.726036	0.667869	0.222705
C	2.625232	-0.486945	0.395708
C	2.388749	-1.563352	-0.678506
C	4.081097	-0.039845	0.478881
C	3.271434	-2.781215	-0.416574
C	0.928353	-2.000646	-0.758394
C	1.955088	1.578729	-0.897227
C	0.632440	0.745894	0.996266
C	1.154435	1.280279	-2.154885
C	-1.978777	1.533800	1.359826
C	-2.503411	0.405544	0.522086
C	-2.888512	0.627641	-0.799806
C	-2.593276	-0.883123	1.038273
C	-3.344150	-0.417136	-1.588767
C	-3.046166	-1.932975	0.247919
C	-3.418707	-1.704300	-1.068213
H	2.369923	-0.924742	1.360762
H	2.679616	-1.145573	-1.649011
H	4.508558	0.205487	-0.494557
H	4.188510	0.828757	1.128747
H	4.690007	-0.834978	0.906920
H	3.063522	-3.565830	-1.145349
H	4.334184	-2.551079	-0.486622
H	3.083764	-3.196826	0.576567
H	0.805745	-2.749951	-1.542099
H	0.597395	-2.453141	0.178883
H	0.248263	-1.181491	-0.994115
H	1.776755	2.605473	-0.572861
H	3.017242	1.544882	-1.130861
H	1.355523	2.056219	-2.894584
H	1.432328	0.325350	-2.597529
H	0.081674	1.272991	-1.965501
H	-2.647983	2.395729	1.322460
H	-1.871889	1.252531	2.405940
H	-2.827750	1.626006	-1.216972
H	-2.310800	-1.070050	2.066448
H	-3.642264	-0.227612	-2.611829
H	-3.106793	-2.930123	0.664388
H	-3.769846	-2.521173	-1.685074

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	1.796400
S1	C12	1.819904
O2	C10	1.221089
N3	C9	1.461636
N3	C4	1.473797
N3	C10	1.341804
C4	C6	1.525241
C4	H19	1.090036
C4	C5	1.538997
C5	C7	1.526739
C5	H20	1.095912
C5	C8	1.526553
C6	H22	1.090107
C6	H21	1.091097
C6	H23	1.089140
C7	H26	1.092832
C7	H25	1.089636
C7	H24	1.090853
C8	H27	1.091185
C8	H28	1.092142
C8	H29	1.090459
C9	H30	1.091430
C9	H31	1.088072
C9	C11	1.520467
C11	H33	1.088599
C11	H32	1.090722
C11	H34	1.089374
C12	H36	1.088527
C12	H35	1.091858
C12	C13	1.500004
C13	C14	1.394643
C13	C15	1.391110
C14	H37	1.083721
C14	C16	1.386227
C15	H38	1.082533
C15	C17	1.389949
C16	C18	1.390441
C16	H39	1.082334
C17	H40	1.082324
C17	C18	1.386825
C18	H41	1.082173

Solvation input


CPCM Dielectric	-0.02531051Eh
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	-1113.72534396	Eh
Nuclear Repulsion	1553.97775909	Eh
Electronic Energy	-2667.70310305	Eh
One Electron Energy	-4608.87750023	Eh
Two Electron Energy	1941.17439718	Eh
Potential Energy	-2223.38070815	Eh
Kinetic Energy	1109.65536419	Eh
Virial Ratio	2.00366779
Dispersion correction	-0.022814678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81466	-15.99131	0.82336
y	-10.56817	10.89758	0.32941
z	-10.19343	8.69994	-1.49349
μ [Debye]			4.41493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72534396	Eh
Final Single Point Energy	-1113.74815864
CPCM Dielectric	-0.02531051	Eh
Nuclear Repulsion	1553.97775909	Eh
Dispersion correction	-0.022814678	Eh

Report data

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