prosulfocarb_CONF16_gas

Title:	prosulfocarb_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366102
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_CONF16_gas
S	-0.222599	-1.652449	0.360729
O	-0.482376	0.603977	1.689804
N	-1.962507	0.345461	-0.005811
C	-2.566264	1.646647	0.247184
C	-2.498760	-0.409478	-1.122129
C	-2.062488	2.739810	-0.691281
C	-3.810591	-1.126402	-0.812790
C	-0.926115	-0.045545	0.771344
C	-0.563406	2.988781	-0.614385
C	-3.710887	-2.154712	0.302598
C	1.361429	-1.497305	1.242325
C	2.360833	-0.677526	0.483811
C	3.045490	-1.232614	-0.594114
C	2.608266	0.648020	0.824462
C	3.956387	-0.481721	-1.317724
C	3.518576	1.402772	0.097954
C	4.194294	0.841957	-0.974130
H	-2.373339	1.924135	1.281620
H	-3.649533	1.545224	0.143886
H	-1.752677	-1.124602	-1.470452
H	-2.651636	0.282050	-1.955040
H	-2.344341	2.505131	-1.722210
H	-2.604194	3.655933	-0.440090
H	-4.583042	-0.391813	-0.567939
H	-4.144045	-1.608996	-1.735305
H	-0.278592	3.815841	-1.265031
H	-0.251574	3.235490	0.399878
H	0.010898	2.117362	-0.928654
H	-2.987282	-2.935138	0.066583
H	-3.404949	-1.698904	1.244294
H	-4.674114	-2.635956	0.471822
H	1.167567	-1.098137	2.236032
H	1.704989	-2.526359	1.358158
H	2.858978	-2.263393	-0.872513
H	2.077036	1.093392	1.654305
H	4.482966	-0.929266	-2.150468
H	3.699055	2.433615	0.373547
H	4.905219	1.431056	-1.538340

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	1.819458
S1	C8	1.801577
O2	C8	1.209277
N3	C8	1.353131
N3	C4	1.456576
N3	C5	1.450402
C4	H18	1.088245
C4	H19	1.092899
C4	C6	1.526274
C5	H20	1.090583
C5	C7	1.526621
C5	H21	1.093308
C6	H23	1.093537
C6	C9	1.521561
C6	H22	1.094226
C7	H24	1.093734
C7	H25	1.093217
C7	C10	1.520346
C9	H26	1.090178
C9	H28	1.089936
C9	H27	1.089419
C10	H30	1.090023
C10	H31	1.089972
C10	H29	1.090125
C11	H33	1.091056
C11	H32	1.088288
C11	C12	1.498729
C12	C14	1.390805
C12	C13	1.392408
C13	C15	1.384625
C13	H34	1.083881
C14	C16	1.387850
C14	H35	1.081296
C15	H36	1.082148
C15	C17	1.388085
C16	H37	1.082202
C16	C17	1.385811
C17	H38	1.082028

Total SCF energy

	Value	Units
Total Energy	-1074.40228665	Eh
Nuclear Repulsion	1379.00410107	Eh
Electronic Energy	-2453.40638772	Eh
One Electron Energy	-4206.21651444	Eh
Two Electron Energy	1752.81012672	Eh
Potential Energy	-2144.99420940	Eh
Kinetic Energy	1070.59192275	Eh
Virial Ratio	2.00355912
Dispersion correction	-0.018456534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.02129	13.40113	-0.62015
y	6.45177	-6.44300	0.00877
z	-5.62694	4.85913	-0.76781
μ [Debye]			2.50879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40228665	Eh
Final Single Point Energy	-1074.42074318
Nuclear Repulsion	1379.00410107	Eh
Dispersion correction	-0.018456534	Eh

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