prosulfocarb_CONF178_water

Title:	prosulfocarb_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365934
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF178_water
S	0.015295	-0.698446	1.392457
O	-0.163838	1.775786	0.475806
N	-1.958754	0.461485	0.061595
C	-2.701737	1.577522	-0.517048
C	-2.642314	-0.822898	0.168373
C	-3.487255	2.361705	0.525176
C	-2.265170	-1.827506	-0.913204
C	-0.735364	0.698668	0.554962
C	-4.246640	3.520271	-0.099974
C	-2.583190	-1.368471	-2.327224
C	1.701752	-0.078873	1.684899
C	2.652957	-0.473087	0.596197
C	2.799950	0.301620	-0.552765
C	3.398054	-1.643188	0.716438
C	3.671896	-0.089288	-1.558807
C	4.271682	-2.034863	-0.288316
C	4.409685	-1.259231	-1.431271
H	-3.382219	1.168412	-1.264085
H	-2.015588	2.232882	-1.053008
H	-3.712320	-0.615829	0.118511
H	-2.480577	-1.253915	1.159037
H	-4.185599	1.688741	1.030214
H	-2.803505	2.736798	1.290336
H	-1.204792	-2.075801	-0.833603
H	-2.812028	-2.748297	-0.696000
H	-4.953718	3.173044	-0.855374
H	-4.813145	4.069769	0.651796
H	-3.567919	4.225911	-0.581883
H	-2.334902	-2.148237	-3.047810
H	-3.643474	-1.137851	-2.445048
H	-2.015708	-0.480319	-2.607538
H	1.655823	0.999380	1.825879
H	2.000052	-0.520358	2.635441
H	2.233639	1.217406	-0.662845
H	3.294960	-2.252095	1.606876
H	3.778090	0.524597	-2.443881
H	4.845728	-2.945545	-0.176764
H	5.090794	-1.561763	-2.215915

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	C8	1.793548
S1	C11	1.820310
O2	C8	1.221921
N3	C8	1.340280
N3	C5	1.458868
N3	C4	1.460271
C4	H18	1.090179
C4	H19	1.089748
C4	C6	1.522568
C5	C7	1.523576
C5	H21	1.092405
C5	H20	1.090998
C6	C9	1.519787
C6	H23	1.092556
C6	H22	1.093448
C7	H25	1.092743
C7	C10	1.520297
C7	H24	1.091965
C9	H27	1.089970
C9	H28	1.091250
C9	H26	1.091400
C10	H29	1.090379
C10	H30	1.091453
C10	H31	1.090608
C11	C12	1.498488
C11	H32	1.088400
C11	H33	1.089689
C12	C13	1.393518
C12	C14	1.392395
C13	C15	1.387523
C13	H34	1.082354
C14	H35	1.083640
C14	C16	1.387864
C15	H36	1.082353
C15	C17	1.389016
C16	H37	1.082273
C16	C17	1.388163
C17	H38	1.082174

Solvation input


CPCM Dielectric	-0.02377531Eh
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	-1074.41087630	Eh
Nuclear Repulsion	1337.81303627	Eh
Electronic Energy	-2412.22391257	Eh
One Electron Energy	-4124.35758484	Eh
Two Electron Energy	1712.13367227	Eh
Potential Energy	-2144.97360125	Eh
Kinetic Energy	1070.56272495	Eh
Virial Ratio	2.00359451
Dispersion correction	-0.016323916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.75710	18.54220	-1.21489
y	3.83354	-4.86362	-1.03009
z	-8.31459	8.08494	-0.22965
μ [Debye]			4.09047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4108763	Eh
Final Single Point Energy	-1074.42720022
CPCM Dielectric	-0.02377531	Eh
Nuclear Repulsion	1337.81303627	Eh
Dispersion correction	-0.016323916	Eh

Report data

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