prosulfocarb_CONF148_gas

Title:	prosulfocarb_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366108
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_CONF148_gas
S	-0.147287	-1.507250	1.323243
O	-0.269739	1.115655	1.545623
N	-2.104402	0.175308	0.624560
C	-2.742032	1.480763	0.520154
C	-2.836010	-0.976328	0.133423
C	-2.234113	2.352331	-0.623806
C	-2.909328	-1.067649	-1.387515
C	-0.865380	0.134899	1.163514
C	-2.947277	3.696379	-0.647232
C	-1.550246	-1.169757	-2.062584
C	1.553372	-1.034984	1.753711
C	2.361178	-0.617670	0.561694
C	2.768129	-1.563995	-0.375158
C	2.718199	0.711867	0.370203
C	3.520657	-1.192856	-1.476309
C	3.474073	1.085640	-0.732472
C	3.876743	0.136779	-1.658168
H	-2.617157	2.014169	1.464834
H	-3.814036	1.304621	0.400397
H	-3.846899	-0.935091	0.548939
H	-2.394330	-1.890593	0.530426
H	-1.160368	2.504827	-0.510946
H	-2.380318	1.837805	-1.576445
H	-3.514089	-1.945088	-1.631917
H	-3.460820	-0.209532	-1.782044
H	-2.581960	4.322966	-1.459880
H	-4.024234	3.579894	-0.782646
H	-2.790111	4.243437	0.283544
H	-0.994548	-2.039467	-1.712816
H	-1.660729	-1.255056	-3.143454
H	-0.933000	-0.293582	-1.864272
H	1.518418	-0.258638	2.515470
H	1.970751	-1.932157	2.213919
H	2.487519	-2.602450	-0.242449
H	2.395991	1.458480	1.083269
H	3.830871	-1.940961	-2.194033
H	3.746327	2.124291	-0.867210
H	4.466862	0.428853	-2.516884

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	1.816750
S1	C8	1.799396
O2	C8	1.209412
N3	C5	1.450080
N3	C4	1.456601
N3	C8	1.351769
C4	H19	1.092959
C4	C6	1.525207
C4	H18	1.092033
C5	C7	1.525440
C5	H21	1.090217
C5	H20	1.093732
C6	H22	1.090376
C6	H23	1.092536
C6	C9	1.521715
C7	H25	1.093692
C7	H24	1.093329
C7	C10	1.520937
C9	H26	1.089250
C9	H27	1.091669
C9	H28	1.091017
C10	H29	1.089740
C10	H30	1.089845
C10	H31	1.089955
C11	H32	1.088215
C11	H33	1.091291
C11	C12	1.499202
C12	C13	1.392419
C12	C14	1.389893
C13	H34	1.083855
C13	C15	1.384405
C14	H35	1.081532
C14	C16	1.388144
C15	H36	1.082137
C15	C17	1.388452
C16	C17	1.385422
C16	H37	1.082161
C17	H38	1.082100

Total SCF energy

	Value	Units
Total Energy	-1074.40303935	Eh
Nuclear Repulsion	1372.85279556	Eh
Electronic Energy	-2447.25583491	Eh
One Electron Energy	-4193.88911649	Eh
Two Electron Energy	1746.63328157	Eh
Potential Energy	-2144.99505196	Eh
Kinetic Energy	1070.59201261	Eh
Virial Ratio	2.00355974
Dispersion correction	-0.017989917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.47236	13.75117	-0.72119
y	7.71491	-8.01139	-0.29648
z	-11.42198	10.87501	-0.54697
μ [Debye]			2.42097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40303935	Eh
Final Single Point Energy	-1074.42102927
Nuclear Repulsion	1372.85279556	Eh
Dispersion correction	-0.017989917	Eh

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