prosulfocarb_CONF311_gas

Title:	prosulfocarb_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366075
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_CONF311_gas
S	0.293346	-0.371690	-0.089476
O	-0.740527	1.996962	-0.583841
N	-2.233048	0.442127	0.118431
C	-3.310951	1.420000	0.112951
C	-2.507993	-0.885648	0.640485
C	-3.400707	2.214979	1.409836
C	-2.720348	-1.953845	-0.428388
C	-0.994637	0.871865	-0.220291
C	-4.559355	3.200651	1.388161
C	-3.870415	-1.655179	-1.377301
C	1.731875	0.653479	-0.527900
C	2.957911	-0.187330	-0.333308
C	3.543185	-0.296999	0.924331
C	3.513248	-0.891880	-1.395266
C	4.666448	-1.085464	1.114711
C	4.637457	-1.682234	-1.208265
C	5.217199	-1.780469	0.047410
H	-4.246184	0.883942	-0.062415
H	-3.175673	2.096324	-0.731189
H	-3.403512	-0.807169	1.261892
H	-1.707123	-1.192212	1.318555
H	-3.513124	1.527740	2.253770
H	-2.460987	2.748080	1.564354
H	-1.797487	-2.088871	-0.996172
H	-2.900705	-2.901583	0.086113
H	-4.618491	3.762459	2.319862
H	-4.449901	3.922466	0.577470
H	-5.516270	2.693799	1.250789
H	-3.692957	-0.741478	-1.945376
H	-4.000828	-2.462856	-2.097111
H	-4.815433	-1.539448	-0.842565
H	1.632786	0.988775	-1.558998
H	1.743091	1.534660	0.111463
H	3.113093	0.240921	1.760692
H	3.062052	-0.820069	-2.377559
H	5.114014	-1.156893	2.097308
H	5.060830	-2.222148	-2.044944
H	6.095128	-2.395546	0.194448

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	1.795116
S1	C11	1.820042
O2	C8	1.209373
N3	C5	1.452970
N3	C4	1.455383
N3	C8	1.353909
C4	H18	1.092141
C4	H19	1.090086
C4	C6	1.523797
C5	C7	1.525985
C5	H20	1.092822
C5	H21	1.093231
C6	C9	1.521343
C6	H23	1.091396
C6	H22	1.094148
C7	H24	1.091917
C7	H25	1.093365
C7	C10	1.520622
C9	H26	1.089583
C9	H27	1.090971
C9	H28	1.091539
C10	H29	1.090436
C10	H31	1.091969
C10	H30	1.089714
C11	C12	1.499330
C11	H32	1.088763
C11	H33	1.088757
C12	C13	1.391484
C12	C14	1.390160
C13	H34	1.083437
C13	C15	1.385511
C14	C16	1.386894
C14	H35	1.083344
C15	C17	1.387620
C15	H36	1.082088
C16	C17	1.386532
C16	H37	1.082028
C17	H38	1.081989

Total SCF energy

	Value	Units
Total Energy	-1074.40304129	Eh
Nuclear Repulsion	1309.63913700	Eh
Electronic Energy	-2384.04217830	Eh
One Electron Energy	-4067.21776914	Eh
Two Electron Energy	1683.17559085	Eh
Potential Energy	-2144.99157068	Eh
Kinetic Energy	1070.58852939	Eh
Virial Ratio	2.00356300
Dispersion correction	-0.015464249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.03483	22.50464	-0.53018
y	1.70406	-2.36459	-0.66053
z	2.52169	-2.14455	0.37714
μ [Debye]			2.35666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40304129	Eh
Final Single Point Energy	-1074.41850554
Nuclear Repulsion	1309.639137	Eh
Dispersion correction	-0.015464249	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License