esprocarb_CONF113_water

Title:	esprocarb_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367988
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_CONF113_water
S	-0.446649	2.053331	-0.128394
O	0.283969	0.414490	1.787240
N	1.742022	0.538616	0.045346
C	2.576744	-0.550121	0.583641
C	2.257592	-1.919496	-0.053495
C	4.059481	-0.208018	0.541370
C	0.802839	-2.333560	0.147393
C	2.633584	-2.057678	-1.525749
C	2.127773	1.192087	-1.201987
C	0.616912	0.866275	0.702514
C	2.761398	2.560537	-1.014092
C	-2.012581	1.721213	0.737408
C	-2.602485	0.393803	0.363451
C	-2.656776	-0.652521	1.279005
C	-3.093023	0.183884	-0.924997
C	-3.172839	-1.889322	0.910527
C	-3.613055	-1.046918	-1.292993
C	-3.648113	-2.091688	-0.376605
H	2.315494	-0.637806	1.637572
H	2.878822	-2.626403	0.507888
H	4.623215	-1.026988	0.989491
H	4.450549	-0.060141	-0.464655
H	4.271064	0.690090	1.121383
H	0.645763	-3.345459	-0.230450
H	0.514449	-2.330682	1.199007
H	0.115239	-1.681815	-0.396505
H	1.977147	-1.473383	-2.172779
H	3.662831	-1.760012	-1.729173
H	2.535130	-3.099816	-1.834076
H	2.829983	0.543303	-1.717224
H	1.260011	1.259386	-1.861184
H	3.680079	2.496332	-0.431462
H	3.012176	2.982160	-1.987843
H	2.094504	3.262753	-0.513634
H	-2.659399	2.540129	0.416345
H	-1.871810	1.823454	1.811992
H	-2.295837	-0.503487	2.288338
H	-3.062767	0.990348	-1.648303
H	-3.203085	-2.694371	1.633335
H	-3.990726	-1.192581	-2.296740
H	-4.048724	-3.054796	-0.664744

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	1.819906
S1	C10	1.797407
O2	C10	1.221307
N3	C9	1.460023
N3	C4	1.473727
N3	C10	1.343541
C4	C6	1.522278
C4	H19	1.089363
C4	C5	1.543693
C5	C7	1.525815
C5	H20	1.095808
C5	C8	1.525777
C6	H22	1.089444
C6	H21	1.090560
C6	H23	1.089853
C7	H24	1.091503
C7	H25	1.090444
C7	H26	1.092424
C8	H29	1.091243
C8	H28	1.090567
C8	H27	1.091310
C9	C11	1.519684
C9	H30	1.086043
C9	H31	1.091824
C11	H32	1.089750
C11	H34	1.090098
C11	H33	1.090342
C12	H35	1.091823
C12	H36	1.088577
C12	C13	1.499949
C13	C15	1.394558
C13	C14	1.391395
C14	H37	1.082239
C14	C16	1.389883
C15	H38	1.083730
C15	C17	1.385903
C16	H39	1.082345
C16	C18	1.386920
C17	C18	1.390158
C17	H40	1.082294
C18	H41	1.082169

Solvation input


CPCM Dielectric	-0.02482450Eh
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	-1113.72434624	Eh
Nuclear Repulsion	1541.95575970	Eh
Electronic Energy	-2655.68010594	Eh
One Electron Energy	-4584.87401718	Eh
Two Electron Energy	1929.19391124	Eh
Potential Energy	-2223.37378050	Eh
Kinetic Energy	1109.64943426	Eh
Virial Ratio	2.00367225
Dispersion correction	-0.021970645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.62751	-17.66158	0.96593
y	-8.48055	8.37190	-0.10865
z	-6.34433	5.01896	-1.32537
μ [Debye]			4.17771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72434624	Eh
Final Single Point Energy	-1113.74631688
CPCM Dielectric	-0.0248245	Eh
Nuclear Repulsion	1541.9557597	Eh
Dispersion correction	-0.021970645	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License