esprocarb_CONF94_water

Title:	esprocarb_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367924
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_CONF94_water
S	-0.390035	2.264290	-0.597598
O	0.450328	0.061098	-1.758520
N	1.730243	0.756647	-0.018992
C	2.624097	-0.416148	-0.051431
C	1.906919	-1.778050	0.036645
C	3.592508	-0.312551	-1.223783
C	2.923724	-2.866843	0.373724
C	0.792241	-1.794857	1.076856
C	2.027235	1.771470	0.987052
C	0.699023	0.852004	-0.863021
C	1.402886	1.491939	2.340150
C	-1.916965	1.567151	-1.298402
C	-2.405077	0.379620	-0.521200
C	-2.726288	0.500951	0.829965
C	-2.521985	-0.866523	-1.127285
C	-3.145374	-0.600923	1.559129
C	-2.941315	-1.973052	-0.398031
C	-3.248235	-1.845187	0.948031
H	3.206692	-0.325702	0.869497
H	1.477068	-2.021434	-0.936612
H	4.367066	-1.075347	-1.160379
H	3.085117	-0.430667	-2.180915
H	4.094697	0.655357	-1.220957
H	3.694904	-2.973770	-0.388406
H	3.420501	-2.664299	1.325229
H	2.426708	-3.833602	0.463505
H	1.184433	-1.598010	2.076932
H	0.004222	-1.066989	0.882337
H	0.318361	-2.777342	1.100846
H	3.113111	1.823732	1.076538
H	1.730016	2.755542	0.623602
H	1.777937	0.562539	2.768704
H	1.648164	2.298464	3.031559
H	0.317132	1.424186	2.270537
H	-1.777132	1.334026	-2.352475
H	-2.627513	2.394327	-1.241838
H	-2.638213	1.463683	1.318894
H	-2.282231	-0.976515	-2.177383
H	-3.391633	-0.489136	2.606852
H	-3.021075	-2.936606	-0.883915
H	-3.569935	-2.706777	1.518387

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	1.803066
S1	C12	1.818968
O2	C10	1.220369
N3	C9	1.459519
N3	C4	1.474949
N3	C10	1.335999
C4	H19	1.093483
C4	C5	1.541713
C4	C6	1.524126
C5	C8	1.524739
C5	C7	1.527411
C5	H20	1.091438
C6	H23	1.090435
C6	H22	1.089724
C6	H21	1.088953
C7	H25	1.092325
C7	H26	1.090738
C7	H24	1.089493
C8	H27	1.092115
C8	H29	1.091061
C8	H28	1.090231
C9	H30	1.090810
C9	C11	1.516187
C9	H31	1.090336
C11	H32	1.090003
C11	H33	1.090271
C11	H34	1.090091
C12	H35	1.088563
C12	H36	1.091924
C12	C13	1.500842
C13	C14	1.394111
C13	C15	1.390640
C14	H37	1.083357
C14	C16	1.386160
C15	H38	1.082722
C15	C17	1.389984
C16	C18	1.390041
C16	H39	1.082064
C17	C18	1.386518
C17	H40	1.082073
C18	H41	1.082190

Solvation input


CPCM Dielectric	-0.02553071Eh
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	-1113.72405624	Eh
Nuclear Repulsion	1564.76330272	Eh
Electronic Energy	-2678.48735896	Eh
One Electron Energy	-4630.59031726	Eh
Two Electron Energy	1952.10295830	Eh
Potential Energy	-2223.39247233	Eh
Kinetic Energy	1109.66841609	Eh
Virial Ratio	2.00365482
Dispersion correction	-0.023356056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53332	-14.74507	0.78825
y	-10.71002	11.02424	0.31422
z	9.29233	-7.82024	1.47208
μ [Debye]			4.31889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72405624	Eh
Final Single Point Energy	-1113.74741229
CPCM Dielectric	-0.02553071	Eh
Nuclear Repulsion	1564.76330272	Eh
Dispersion correction	-0.023356056	Eh

Report data

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