prosulfocarb_CONF222_water

Title:	prosulfocarb_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365916
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_CONF222_water
S	-0.016102	-0.968097	-1.330488
O	-0.416703	1.633603	-1.086564
N	-2.223322	0.352792	-0.645781
C	-3.035587	1.540609	-0.389428
C	-2.844028	-0.940747	-0.394191
C	-2.793219	2.230461	0.947302
C	-3.057104	-1.252399	1.081123
C	-0.936090	0.533250	-0.975676
C	-3.704362	3.439261	1.093688
C	-1.779942	-1.269914	1.903997
C	1.631989	-0.299777	-1.710527
C	2.608918	-0.519399	-0.595343
C	3.652698	-1.425260	-0.749125
C	2.486689	0.169552	0.610350
C	4.561766	-1.640976	0.279473
C	3.391876	-0.044511	1.637585
C	4.433073	-0.951922	1.475731
H	-4.077559	1.222663	-0.449155
H	-2.887021	2.253193	-1.203212
H	-2.254114	-1.732228	-0.855474
H	-3.804401	-0.951218	-0.913026
H	-2.975065	1.532288	1.766421
H	-1.751299	2.544391	1.027215
H	-3.769226	-0.542080	1.508169
H	-3.543711	-2.229238	1.131878
H	-3.526444	4.169777	0.302690
H	-4.756212	3.151801	1.046918
H	-3.543180	3.941710	2.047248
H	-1.082632	-2.028128	1.546199
H	-1.263543	-0.309246	1.877426
H	-1.999321	-1.489863	2.948984
H	1.960704	-0.807066	-2.617364
H	1.517778	0.756719	-1.949843
H	3.757671	-1.965722	-1.682273
H	1.680005	0.880170	0.745952
H	5.368064	-2.350027	0.143855
H	3.287202	0.498542	2.567742
H	5.138008	-1.120040	2.279252

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	1.796194
S1	C11	1.818594
O2	C8	1.221817
N3	C5	1.456646
N3	C4	1.461643
N3	C8	1.341030
C4	H18	1.091037
C4	H19	1.091830
C4	C6	1.523642
C5	C7	1.522853
C5	H20	1.089597
C5	H21	1.091612
C6	H23	1.091117
C6	H22	1.091545
C6	C9	1.520792
C7	H24	1.092721
C7	H25	1.092509
C7	C10	1.519398
C9	H28	1.089822
C9	H27	1.091425
C9	H26	1.091323
C10	H30	1.090989
C10	H31	1.090185
C10	H29	1.090481
C11	C12	1.498753
C11	H33	1.089266
C11	H32	1.089839
C12	C14	1.394019
C12	C13	1.390579
C13	H34	1.083459
C13	C15	1.389587
C14	H35	1.083561
C14	C16	1.385784
C15	H36	1.082249
C15	C17	1.386503
C16	H37	1.082153
C16	C17	1.390569
C17	H38	1.082055

Solvation input


CPCM Dielectric	-0.02383894Eh
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	-1074.41120794	Eh
Nuclear Repulsion	1348.90316027	Eh
Electronic Energy	-2423.31436822	Eh
One Electron Energy	-4146.45765332	Eh
Two Electron Energy	1723.14328510	Eh
Potential Energy	-2144.97762499	Eh
Kinetic Energy	1070.56641704	Eh
Virial Ratio	2.00359136
Dispersion correction	-0.017378626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27583	16.06584	-1.20999
y	5.11965	-6.06568	-0.94603
z	11.14790	-10.68506	0.46284
μ [Debye]			4.07740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41120794	Eh
Final Single Point Energy	-1074.42858657
CPCM Dielectric	-0.02383894	Eh
Nuclear Repulsion	1348.90316027	Eh
Dispersion correction	-0.017378626	Eh

Report data

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