esprocarb_CONF23_water

Title:	esprocarb_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367972
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_CONF23_water
S	-0.467866	2.151023	0.296771
O	0.343531	0.168661	1.816463
N	1.694479	0.610202	0.041860
C	2.540980	-0.565226	0.303519
C	2.216659	-1.704665	-0.683571
C	4.014364	-0.180201	0.309337
C	2.946414	-2.985286	-0.287325
C	0.718156	-1.978826	-0.782922
C	1.935390	1.360155	-1.185431
C	0.614028	0.810741	0.813418
C	2.618094	2.700032	-0.970022
C	-2.016782	1.608007	1.084686
C	-2.564581	0.354083	0.470573
C	-3.037125	0.361835	-0.841430
C	-2.598827	-0.837879	1.187648
C	-3.526704	-0.796418	-1.424091
C	-3.084398	-2.001775	0.603590
C	-3.547110	-1.985645	-0.703735
H	2.289963	-0.912751	1.305375
H	2.576066	-1.411718	-1.676963
H	4.377444	0.102948	-0.679964
H	4.199356	0.648616	0.992258
H	4.621428	-1.017306	0.650111
H	2.659295	-3.307707	0.716508
H	2.693780	-3.793234	-0.975418
H	4.030636	-2.876959	-0.305988
H	0.153870	-1.118069	-1.145925
H	0.532316	-2.795262	-1.482118
H	0.301300	-2.274823	0.181929
H	2.551665	0.741514	-1.835696
H	0.995490	1.497040	-1.722886
H	2.765431	3.193589	-1.930777
H	2.025786	3.368688	-0.344467
H	3.594287	2.580222	-0.501146
H	-2.691805	2.449831	0.921077
H	-1.875247	1.511965	2.159657
H	-3.019037	1.283068	-1.412100
H	-2.245576	-0.858914	2.210642
H	-3.894517	-0.772489	-2.441777
H	-3.098749	-2.921803	1.173607
H	-3.925775	-2.891444	-1.159246

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	1.798270
S1	C12	1.820664
O2	C10	1.221284
N3	C9	1.458325
N3	C4	1.471958
N3	C10	1.342718
C4	C6	1.522872
C4	H19	1.089724
C4	C5	1.542029
C5	C8	1.526613
C5	H20	1.096275
C5	C7	1.526284
C6	H21	1.091200
C6	H23	1.088760
C6	H22	1.089743
C7	H25	1.090906
C7	H26	1.089780
C7	H24	1.092737
C8	H29	1.091934
C8	H27	1.091372
C8	H28	1.090862
C9	C11	1.519130
C9	H30	1.088741
C9	H31	1.091333
C11	H34	1.089565
C11	H33	1.090527
C11	H32	1.090118
C12	H36	1.088494
C12	H35	1.091371
C12	C13	1.499848
C13	C14	1.394529
C13	C15	1.391453
C14	H37	1.083818
C14	C16	1.385905
C15	H38	1.082472
C15	C17	1.389805
C16	H39	1.082379
C16	C18	1.390536
C17	H40	1.082394
C17	C18	1.386889
C18	H41	1.082289

Solvation input


CPCM Dielectric	-0.02524082Eh
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	-1113.72653152	Eh
Nuclear Repulsion	1541.38269175	Eh
Electronic Energy	-2655.10922327	Eh
One Electron Energy	-4583.66445494	Eh
Two Electron Energy	1928.55523167	Eh
Potential Energy	-2223.37746049	Eh
Kinetic Energy	1109.65092898	Eh
Virial Ratio	2.00367287
Dispersion correction	-0.021996376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.37424	-17.59896	0.77527
y	-9.07184	9.14327	0.07143
z	-7.36221	5.81638	-1.54583
μ [Debye]			4.39939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72653152	Eh
Final Single Point Energy	-1113.74852789
CPCM Dielectric	-0.02524082	Eh
Nuclear Repulsion	1541.38269175	Eh
Dispersion correction	-0.021996376	Eh

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