prosulfocarb_CONF135_gas

Title:	prosulfocarb_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366114
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_CONF135_gas
S	-0.137266	-1.477666	-0.013108
O	-0.490115	0.541054	1.653650
N	-2.051470	0.386959	0.032457
C	-2.741059	1.559366	0.560932
C	-2.640990	-0.281525	-1.112831
C	-2.055988	2.883871	0.242848
C	-3.884596	-1.101372	-0.779607
C	-0.935038	-0.018611	0.676834
C	-1.849145	3.128252	-1.243857
C	-3.655670	-2.190992	0.254729
C	1.373852	-1.517277	1.000940
C	2.513631	-0.760244	0.390081
C	2.697305	0.594204	0.654290
C	3.406915	-1.404249	-0.459869
C	3.751329	1.285171	0.076739
C	4.461407	-0.714572	-1.037848
C	4.635949	0.635028	-0.771292
H	-2.861765	1.456106	1.640240
H	-3.745195	1.557504	0.131927
H	-1.892409	-0.915469	-1.589677
H	-2.894413	0.479089	-1.855518
H	-2.676757	3.679030	0.665528
H	-1.101094	2.931647	0.766702
H	-4.683270	-0.435472	-0.440569
H	-4.244163	-1.541628	-1.713205
H	-1.177997	2.388638	-1.681716
H	-2.792266	3.094760	-1.793305
H	-1.405628	4.108057	-1.419546
H	-3.336454	-1.776265	1.210573
H	-4.573302	-2.751456	0.433101
H	-2.890632	-2.897147	-0.066662
H	1.118752	-1.145567	1.992000
H	1.616171	-2.576485	1.094484
H	2.008365	1.106299	1.312749
H	3.277207	-2.459204	-0.671923
H	3.883814	2.337265	0.293196
H	5.148589	-1.232447	-1.694024
H	5.459412	1.176195	-1.218414

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	1.800362
S1	C11	1.820258
O2	C8	1.210517
N3	C4	1.459232
N3	C5	1.451237
N3	C8	1.351343
C4	H19	1.091942
C4	H18	1.090935
C4	C6	1.524734
C5	H20	1.090706
C5	C7	1.526350
C5	H21	1.092859
C6	H22	1.093751
C6	C9	1.520789
C6	H23	1.090196
C7	H24	1.093732
C7	H25	1.093032
C7	C10	1.519714
C9	H26	1.090499
C9	H28	1.089767
C9	H27	1.092013
C10	H29	1.089741
C10	H30	1.089947
C10	H31	1.089601
C11	H33	1.090592
C11	H32	1.088781
C11	C12	1.498447
C12	C14	1.391084
C12	C13	1.392147
C13	H34	1.081872
C13	C15	1.386350
C14	C16	1.386242
C14	H35	1.083846
C15	C17	1.387226
C15	H36	1.082270
C16	H37	1.082119
C16	C17	1.386700
C17	H38	1.082068

Total SCF energy

	Value	Units
Total Energy	-1074.40277621	Eh
Nuclear Repulsion	1356.44757046	Eh
Electronic Energy	-2430.85034667	Eh
One Electron Energy	-4161.00729740	Eh
Two Electron Energy	1730.15695074	Eh
Potential Energy	-2144.99118887	Eh
Kinetic Energy	1070.58841266	Eh
Virial Ratio	2.00356287
Dispersion correction	-0.017375795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.84460	16.12738	-0.71723
y	6.34479	-6.34129	0.00350
z	-4.54965	3.90920	-0.64045
μ [Debye]			2.44410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40277621	Eh
Final Single Point Energy	-1074.42015201
Nuclear Repulsion	1356.44757046	Eh
Dispersion correction	-0.017375795	Eh

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