prosulfocarb_CONF7_gas

Title:	prosulfocarb_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366056
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_CONF7_gas
S	-0.137713	-1.361487	0.349502
O	-0.432363	0.883411	1.716184
N	-2.075329	0.444922	0.216070
C	-2.836908	1.627878	0.588636
C	-2.652812	-0.417469	-0.797112
C	-2.672519	2.789243	-0.386538
C	-3.547147	-1.518402	-0.237796
C	-0.917505	0.177752	0.861109
C	-1.240894	3.287220	-0.515575
C	-4.135565	-2.374540	-1.349457
C	1.428946	-1.247496	1.266109
C	2.542426	-0.673692	0.443348
C	3.457536	-1.512475	-0.182484
C	2.674210	0.703437	0.282779
C	4.486376	-0.991767	-0.953479
C	3.700515	1.224840	-0.488152
C	4.609712	0.379684	-1.109376
H	-2.534183	1.935506	1.587900
H	-3.891380	1.344243	0.649954
H	-1.860435	-0.849384	-1.413121
H	-3.232004	0.215826	-1.473906
H	-3.055967	2.506715	-1.371804
H	-3.318841	3.599999	-0.039306
H	-2.969369	-2.142238	0.447254
H	-4.350750	-1.070274	0.353187
H	-0.585004	2.521505	-0.929929
H	-1.191778	4.151711	-1.177633
H	-0.832741	3.580546	0.451349
H	-4.780504	-3.155285	-0.948221
H	-4.733804	-1.778724	-2.041033
H	-3.351577	-2.863426	-1.929479
H	1.240453	-0.662145	2.165127
H	1.656774	-2.268425	1.573056
H	3.367025	-2.586085	-0.065227
H	1.969518	1.366457	0.768250
H	5.192426	-1.658946	-1.430477
H	3.793695	2.297000	-0.602181
H	5.412288	0.789279	-1.708498

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	1.799743
S1	C11	1.818676
O2	C8	1.210153
N3	C8	1.352040
N3	C4	1.455401
N3	C5	1.450428
C4	H18	1.088488
C4	H19	1.093673
C4	C6	1.525371
C5	H21	1.092967
C5	C7	1.524704
C5	H20	1.092648
C6	H23	1.093448
C6	C9	1.521243
C6	H22	1.094351
C7	H24	1.091921
C7	H25	1.093553
C7	C10	1.521512
C9	H27	1.089990
C9	H26	1.090046
C9	H28	1.089757
C10	H29	1.089266
C10	H31	1.090904
C10	H30	1.091405
C11	H33	1.090146
C11	H32	1.089219
C11	C12	1.498674
C12	C13	1.390197
C12	C14	1.392707
C13	C15	1.387113
C13	H34	1.083780
C14	H35	1.082529
C14	C16	1.385459
C15	C17	1.385783
C15	H36	1.082202
C16	C17	1.388109
C16	H37	1.082226
C17	H38	1.082055

Total SCF energy

	Value	Units
Total Energy	-1074.40433827	Eh
Nuclear Repulsion	1345.17724124	Eh
Electronic Energy	-2419.58157951	Eh
One Electron Energy	-4138.39999427	Eh
Two Electron Energy	1718.81841476	Eh
Potential Energy	-2144.98925962	Eh
Kinetic Energy	1070.58492134	Eh
Virial Ratio	2.00356760
Dispersion correction	-0.016747984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.97000	16.20416	-0.76584
y	5.04198	-5.19093	-0.14895
z	-6.95393	6.33791	-0.61602
μ [Debye]			2.52674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40433827	Eh
Final Single Point Energy	-1074.42108626
Nuclear Repulsion	1345.17724124	Eh
Dispersion correction	-0.016747984	Eh

Report data

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