prosulfocarb_CONF199_water

Title:	prosulfocarb_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365928
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_CONF199_water
S	-0.073742	-1.043524	-1.323012
O	-0.178530	1.595776	-1.213083
N	-2.082863	0.529258	-0.607726
C	-2.768981	1.796849	-0.374678
C	-2.754396	-0.703741	-0.218062
C	-2.556128	2.398731	1.008334
C	-2.425271	-1.197216	1.185623
C	-0.803297	0.565503	-1.013463
C	-3.264364	3.738917	1.129286
C	-3.102065	-2.529901	1.461705
C	1.635418	-0.586714	-1.751027
C	2.547939	-0.572560	-0.562676
C	3.181814	-1.747127	-0.162933
C	2.775190	0.592945	0.165316
C	4.023103	-1.759944	0.939958
C	3.615364	0.581460	1.270353
C	4.240922	-0.594391	1.662574
H	-3.832858	1.617853	-0.537576
H	-2.458135	2.509453	-1.139327
H	-2.541336	-1.486665	-0.951172
H	-3.826307	-0.521489	-0.300896
H	-2.933216	1.714512	1.770983
H	-1.487397	2.523357	1.197746
H	-1.343908	-1.299030	1.298985
H	-2.750305	-0.457166	1.919276
H	-3.138629	4.163998	2.124714
H	-2.874150	4.461455	0.410988
H	-4.335831	3.640022	0.947348
H	-4.186772	-2.453243	1.368491
H	-2.764036	-3.298339	0.764265
H	-2.883235	-2.881507	2.469809
H	1.947781	-1.349029	-2.465310
H	1.624073	0.365587	-2.277956
H	3.017418	-2.659547	-0.724310
H	2.298786	1.517461	-0.133434
H	4.511018	-2.680473	1.233168
H	3.784559	1.496005	1.823902
H	4.898852	-0.601091	2.521782

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	C11	1.820192
S1	C8	1.793611
O2	C8	1.221329
N3	C4	1.460088
N3	C5	1.457080
N3	C8	1.342842
C4	H19	1.090467
C4	H18	1.091059
C4	C6	1.523250
C5	C7	1.523868
C5	H20	1.093533
C5	H21	1.090445
C6	H23	1.092518
C6	H22	1.091780
C6	C9	1.520633
C7	H25	1.091590
C7	C10	1.519974
C7	H24	1.092045
C9	H28	1.091294
C9	H26	1.089670
C9	H27	1.091000
C10	H31	1.089856
C10	H29	1.091400
C10	H30	1.091413
C11	H33	1.088421
C11	C12	1.498357
C11	H32	1.090365
C12	C14	1.392845
C12	C13	1.393269
C13	C15	1.387191
C13	H34	1.083827
C14	H35	1.082101
C14	C16	1.388211
C15	H36	1.082315
C15	C17	1.388572
C16	H37	1.082329
C16	C17	1.388447
C17	H38	1.082199

Solvation input


CPCM Dielectric	-0.02388842Eh
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	-1074.41199682	Eh
Nuclear Repulsion	1338.61538470	Eh
Electronic Energy	-2413.02738152	Eh
One Electron Energy	-4125.98546858	Eh
Two Electron Energy	1712.95808706	Eh
Potential Energy	-2144.97215138	Eh
Kinetic Energy	1070.56015456	Eh
Virial Ratio	2.00359797
Dispersion correction	-0.016157808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.96618	16.78690	-1.17928
y	3.82657	-4.65985	-0.83328
z	10.79432	-10.18598	0.60834
μ [Debye]			3.98271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41199682	Eh
Final Single Point Energy	-1074.42815463
CPCM Dielectric	-0.02388842	Eh
Nuclear Repulsion	1338.6153847	Eh
Dispersion correction	-0.016157808	Eh

Report data

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