esprocarb_CONF88_water

Title:	esprocarb_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367931
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_CONF88_water
S	-0.390131	2.218106	0.592301
O	0.298139	0.039459	1.882639
N	1.728046	0.645836	0.222167
C	2.621933	-0.494337	0.495497
C	2.413093	-1.642537	-0.507469
C	4.075034	-0.040292	0.586778
C	3.292916	-2.835261	-0.140809
C	0.956566	-2.090824	-0.587569
C	1.987348	1.479056	-0.951039
C	0.624200	0.784868	0.971565
C	1.199218	1.111644	-2.197409
C	-1.986479	1.623367	1.233387
C	-2.519790	0.472878	0.432151
C	-2.616608	-0.799568	0.986585
C	-2.906794	0.657427	-0.895076
C	-3.077056	-1.870010	0.228679
C	-3.370642	-0.407632	-1.651368
C	-3.450995	-1.678535	-1.093044
H	2.341757	-0.866088	1.480895
H	2.723460	-1.291556	-1.498263
H	4.528864	0.140695	-0.389360
H	4.166094	0.869154	1.181264
H	4.671885	-0.805351	1.082749
H	3.102992	-3.670887	-0.815893
H	4.356451	-2.606843	-0.202962
H	3.083107	-3.179148	0.875315
H	0.853401	-2.893230	-1.320035
H	0.607967	-2.479675	0.371515
H	0.279153	-1.293151	-0.893445
H	1.823226	2.527503	-0.696817
H	3.051496	1.410269	-1.167556
H	1.465299	0.124404	-2.572041
H	0.123840	1.136216	-2.025660
H	1.425954	1.832482	-2.984248
H	-2.639098	2.495570	1.152528
H	-1.898575	1.381379	2.291239
H	-2.335474	-0.958324	2.019705
H	-2.842260	1.642348	-1.342621
H	-3.143680	-2.853647	0.675425
H	-3.670803	-0.246787	-2.678773
H	-3.808326	-2.511277	-1.684684

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	1.796352
S1	C12	1.820174
O2	C10	1.221477
N3	C9	1.462158
N3	C4	1.474360
N3	C10	1.341418
C4	C6	1.525120
C4	H19	1.089820
C4	C5	1.538804
C5	C7	1.526800
C5	H20	1.095987
C5	C8	1.526056
C6	H22	1.090320
C6	H21	1.091588
C6	H23	1.089740
C7	H26	1.093063
C7	H25	1.089562
C7	H24	1.090908
C8	H27	1.091332
C8	H29	1.090289
C8	H28	1.092048
C9	H30	1.091241
C9	H31	1.088128
C9	C11	1.519730
C11	H32	1.088940
C11	H34	1.090932
C11	H33	1.089284
C12	H36	1.088731
C12	H35	1.092331
C12	C13	1.500008
C13	C15	1.394762
C13	C14	1.391363
C14	C16	1.390065
C14	H37	1.082394
C15	H38	1.083758
C15	C17	1.386176
C16	H39	1.082387
C16	C18	1.386883
C17	C18	1.390459
C17	H40	1.082372
C18	H41	1.082212

Solvation input


CPCM Dielectric	-0.02522447Eh
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	-1113.72553013	Eh
Nuclear Repulsion	1551.61241859	Eh
Electronic Energy	-2665.33794872	Eh
One Electron Energy	-4604.13699114	Eh
Two Electron Energy	1938.79904243	Eh
Potential Energy	-2223.37431125	Eh
Kinetic Energy	1109.64878112	Eh
Virial Ratio	2.00367391
Dispersion correction	-0.022686556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02018	-16.16230	0.85788
y	-11.39010	11.62300	0.23291
z	-9.04434	7.55303	-1.49131
μ [Debye]			4.41294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72553013	Eh
Final Single Point Energy	-1113.74821669
CPCM Dielectric	-0.02522447	Eh
Nuclear Repulsion	1551.61241859	Eh
Dispersion correction	-0.022686556	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License