prosulfocarb_CONF216_water

Title:	prosulfocarb_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365917
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_CONF216_water
S	0.062532	-1.005290	-0.493760
O	-0.291114	1.616193	-0.466357
N	-1.845248	0.440390	0.673485
C	-2.620565	1.653564	0.927366
C	-2.397727	-0.810458	1.176591
C	-3.462902	2.123652	-0.252524
C	-3.651905	-1.286183	0.457274
C	-0.739921	0.547717	-0.078994
C	-4.252585	3.372981	0.105119
C	-3.454966	-1.576369	-1.020715
C	1.534040	-0.434730	-1.399812
C	2.784406	-0.538456	-0.580506
C	3.079314	0.401475	0.405834
C	3.665062	-1.595743	-0.786772
C	4.232910	0.283808	1.166790
C	4.820457	-1.715964	-0.025294
C	5.106759	-0.776618	0.954541
H	-1.948340	2.451905	1.247454
H	-3.268943	1.439405	1.778357
H	-2.623385	-0.661533	2.234732
H	-1.633954	-1.587489	1.147720
H	-2.822300	2.326861	-1.112752
H	-4.149335	1.330926	-0.555796
H	-3.982790	-2.192065	0.970958
H	-4.454551	-0.557303	0.594447
H	-3.593446	4.196170	0.386466
H	-4.856409	3.709506	-0.737727
H	-4.928825	3.190472	0.942090
H	-2.719398	-2.366223	-1.177898
H	-4.390440	-1.900908	-1.477650
H	-3.115147	-0.696253	-1.568647
H	1.599378	-1.066917	-2.285254
H	1.348474	0.583820	-1.738784
H	2.402905	1.230224	0.577977
H	3.444816	-2.331982	-1.550591
H	4.454084	1.022698	1.926121
H	5.495263	-2.544134	-0.198960
H	6.007206	-0.866565	1.548098

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	1.796606
S1	C11	1.819836
O2	C8	1.221932
N3	C8	1.341451
N3	C5	1.457041
N3	C4	1.461972
C4	H18	1.091646
C4	H19	1.091075
C4	C6	1.524026
C5	C7	1.522069
C5	H20	1.092137
C5	H21	1.089936
C6	H23	1.091595
C6	H22	1.091630
C6	C9	1.520635
C7	H25	1.092851
C7	H24	1.092693
C7	C10	1.519027
C9	H26	1.091449
C9	H27	1.090065
C9	H28	1.091389
C10	H31	1.091014
C10	H30	1.090517
C10	H29	1.090704
C11	C12	1.498478
C11	H33	1.089395
C11	H32	1.089925
C12	C13	1.394026
C12	C14	1.391387
C13	C15	1.386969
C13	H34	1.083507
C14	H35	1.083502
C14	C16	1.388971
C15	H36	1.082340
C15	C17	1.390383
C16	H37	1.082307
C16	C17	1.387233
C17	H38	1.082222

Solvation input


CPCM Dielectric	-0.02399280Eh
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	-1074.41100823	Eh
Nuclear Repulsion	1331.28262913	Eh
Electronic Energy	-2405.69363735	Eh
One Electron Energy	-4111.23033681	Eh
Two Electron Energy	1705.53669946	Eh
Potential Energy	-2144.96392127	Eh
Kinetic Energy	1070.55291304	Eh
Virial Ratio	2.00360383
Dispersion correction	-0.016777319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.54531	21.37106	-1.17425
y	4.44936	-5.36540	-0.91605
z	0.92633	-0.28353	0.64279
μ [Debye]			4.12304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41100823	Eh
Final Single Point Energy	-1074.42778554
CPCM Dielectric	-0.0239928	Eh
Nuclear Repulsion	1331.28262913	Eh
Dispersion correction	-0.016777319	Eh

Report data

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