esprocarb_CONF53_water

Title:	esprocarb_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367954
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_CONF53_water
S	-0.457493	1.858058	0.423218
O	0.424743	-0.252117	1.735329
N	1.857235	0.586056	0.180404
C	2.916196	-0.378674	0.527611
C	3.057210	-1.481368	-0.534455
C	4.227943	0.342444	0.820601
C	4.149319	-2.472917	-0.142047
C	1.745448	-2.227198	-0.753380
C	2.068866	1.478715	-0.956038
C	0.696996	0.550163	0.855062
C	1.416697	1.033297	-2.255582
C	-1.948796	1.326002	1.321022
C	-2.809004	0.395878	0.519327
C	-3.812464	0.909287	-0.299521
C	-2.622211	-0.984467	0.563153
C	-4.611070	0.066100	-1.059327
C	-3.418285	-1.828819	-0.198015
C	-4.414790	-1.307553	-1.012393
H	2.598436	-0.856570	1.454074
H	3.358694	-1.013868	-1.478838
H	4.739922	0.679453	-0.081908
H	4.064504	1.207046	1.463868
H	4.909395	-0.323562	1.347616
H	4.190768	-3.294241	-0.859008
H	5.139368	-2.018666	-0.116390
H	3.953957	-2.906581	0.841831
H	1.863361	-2.985505	-1.528980
H	1.430019	-2.739217	0.158565
H	0.931379	-1.573031	-1.066520
H	1.743445	2.487976	-0.694365
H	3.142987	1.566094	-1.106796
H	1.580587	1.796932	-3.016589
H	1.844654	0.103020	-2.625599
H	0.341351	0.896881	-2.150968
H	-2.480457	2.255112	1.530338
H	-1.653307	0.899401	2.277710
H	-3.973257	1.980284	-0.339189
H	-1.854757	-1.405517	1.198491
H	-5.390036	0.482414	-1.684864
H	-3.261283	-2.898659	-0.150602
H	-5.037480	-1.967771	-1.601966

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	1.797199
S1	C12	1.820198
O2	C10	1.221738
N3	C9	1.460523
N3	C4	1.473993
N3	C10	1.342612
C4	H19	1.089812
C4	C5	1.537466
C4	C6	1.525298
C5	C7	1.526386
C5	H20	1.096042
C5	C8	1.524766
C6	H23	1.088892
C6	H21	1.090972
C6	H22	1.089973
C7	H26	1.092816
C7	H25	1.089587
C7	H24	1.091020
C8	H28	1.092384
C8	H27	1.091095
C8	H29	1.090275
C9	H30	1.092236
C9	H31	1.088163
C9	C11	1.520703
C11	H34	1.089001
C11	H32	1.090472
C11	H33	1.088795
C12	H36	1.088372
C12	H35	1.090744
C12	C13	1.499268
C13	C15	1.393616
C13	C14	1.393210
C14	H37	1.083726
C14	C16	1.387819
C15	H38	1.081630
C15	C17	1.387819
C16	H39	1.082313
C16	C18	1.388399
C17	H40	1.082338
C17	C18	1.388507
C18	H41	1.082232

Solvation input


CPCM Dielectric	-0.02378420Eh
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	-1113.72646863	Eh
Nuclear Repulsion	1508.11281482	Eh
Electronic Energy	-2621.83928344	Eh
One Electron Energy	-4516.88388000	Eh
Two Electron Energy	1895.04459656	Eh
Potential Energy	-2223.37622829	Eh
Kinetic Energy	1109.64975966	Eh
Virial Ratio	2.00367387
Dispersion correction	-0.020440756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82681	-19.88094	0.94587
y	-9.00952	9.52812	0.51860
z	-8.05522	6.82248	-1.23274
μ [Debye]			4.16363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72646863	Eh
Final Single Point Energy	-1113.74690938
CPCM Dielectric	-0.0237842	Eh
Nuclear Repulsion	1508.11281482	Eh
Dispersion correction	-0.020440756	Eh

Report data

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