esprocarb_CONF21_water

Title:	esprocarb_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367974
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_CONF21_water
S	-0.469214	2.116153	0.064137
O	0.304378	0.293924	1.792148
N	1.717249	0.594721	0.036760
C	2.568241	-0.539286	0.432689
C	2.301593	-1.766446	-0.462652
C	4.034606	-0.129074	0.465598
C	3.038568	-2.990406	0.073905
C	0.812990	-2.078698	-0.589688
C	2.003292	1.246300	-1.237259
C	0.606629	0.849155	0.746944
C	2.657169	2.611291	-1.106177
C	-2.029519	1.679666	0.894152
C	-2.615151	0.403305	0.368426
C	-2.608894	-0.759352	1.133133
C	-3.160738	0.359180	-0.914162
C	-3.119884	-1.946018	0.621385
C	-3.678283	-0.821339	-1.423345
C	-3.653453	-1.981893	-0.658264
H	2.279567	-0.804829	1.449389
H	2.692081	-1.554072	-1.464808
H	4.435008	0.075372	-0.528865
H	4.178498	0.758164	1.081809
H	4.638620	-0.923216	0.902157
H	2.729354	-3.216116	1.097373
H	2.815966	-3.866483	-0.536685
H	4.121029	-2.865578	0.072235
H	0.248099	-1.264815	-1.046692
H	0.667112	-2.958539	-1.218400
H	0.366500	-2.297068	0.382846
H	2.659276	0.587777	-1.804360
H	1.086891	1.320207	-1.825520
H	2.828930	3.029086	-2.098588
H	2.035405	3.317589	-0.555573
H	3.619931	2.546277	-0.599876
H	-2.680955	2.528032	0.676134
H	-1.881449	1.654609	1.972291
H	-2.206000	-0.740898	2.137156
H	-3.177904	1.256957	-1.520917
H	-3.102850	-2.842089	1.228131
H	-4.100989	-0.837388	-2.419513
H	-4.052224	-2.905401	-1.057296

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	C12	1.820439
S1	C10	1.796927
O2	C10	1.221511
N3	C9	1.459281
N3	C4	1.472046
N3	C10	1.342600
C4	C6	1.523018
C4	H19	1.089736
C4	C5	1.542290
C5	C8	1.526296
C5	H20	1.096312
C5	C7	1.526140
C6	H21	1.091365
C6	H23	1.089072
C6	H22	1.089776
C7	H25	1.090817
C7	H26	1.089636
C7	H24	1.092724
C8	H29	1.092182
C8	H27	1.091036
C8	H28	1.091183
C9	C11	1.519190
C9	H30	1.088839
C9	H31	1.091469
C11	H34	1.089715
C11	H33	1.090235
C11	H32	1.090383
C12	H35	1.091616
C12	H36	1.088548
C12	C13	1.499483
C13	C15	1.394505
C13	C14	1.391613
C14	H37	1.082001
C14	C16	1.389667
C15	H38	1.083720
C15	C17	1.385910
C16	C18	1.386897
C16	H39	1.082300
C17	C18	1.390270
C17	H40	1.082261
C18	H41	1.082179

Solvation input


CPCM Dielectric	-0.02489790Eh
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	-1113.72669661	Eh
Nuclear Repulsion	1535.64559564	Eh
Electronic Energy	-2649.37229225	Eh
One Electron Energy	-4572.16800035	Eh
Two Electron Energy	1922.79570809	Eh
Potential Energy	-2223.37725852	Eh
Kinetic Energy	1109.65056190	Eh
Virial Ratio	2.00367335
Dispersion correction	-0.021640974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.97077	-18.12482	0.84595
y	-9.46744	9.44675	-0.02069
z	-5.75996	4.27379	-1.48617
μ [Debye]			4.34697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72669661	Eh
Final Single Point Energy	-1113.74833759
CPCM Dielectric	-0.0248979	Eh
Nuclear Repulsion	1535.64559564	Eh
Dispersion correction	-0.021640974	Eh

Report data

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