prosulfocarb_CONF269_gas

Title:	prosulfocarb_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366079
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_CONF269_gas
S	0.174626	-0.213643	-0.145692
O	-0.751873	2.247873	-0.186872
N	-2.332985	0.641544	0.096928
C	-3.420842	1.605978	0.140300
C	-2.691481	-0.761334	0.161372
C	-3.927412	1.885803	1.551845
C	-2.951372	-1.390261	-1.203384
C	-1.065609	1.085159	-0.079222
C	-2.866778	2.446007	2.487119
C	-3.376903	-2.845570	-1.081667
C	1.657041	0.821852	-0.354939
C	2.854580	-0.078492	-0.301092
C	3.425987	-0.417816	0.921432
C	3.401843	-0.604061	-1.465959
C	4.529085	-1.254157	0.977636
C	4.506032	-1.441204	-1.413401
C	5.072663	-1.768172	-0.190810
H	-4.239727	1.222426	-0.475269
H	-3.083196	2.530765	-0.324227
H	-3.587942	-0.844400	0.781423
H	-1.920450	-1.322235	0.696275
H	-4.758480	2.591218	1.465858
H	-4.355461	0.975347	1.982593
H	-3.725404	-0.818952	-1.723431
H	-2.047118	-1.314362	-1.810686
H	-2.064987	1.727777	2.657406
H	-2.414546	3.350614	2.081483
H	-3.297514	2.690596	3.458084
H	-3.558821	-3.286728	-2.060841
H	-2.608408	-3.444322	-0.590871
H	-4.295127	-2.946736	-0.500468
H	1.592591	1.347933	-1.305982
H	1.679623	1.565550	0.439661
H	3.002617	-0.020971	1.836234
H	2.961466	-0.352511	-2.423253
H	4.966819	-1.503650	1.935202
H	4.925180	-1.836899	-2.329092
H	5.935845	-2.419135	-0.148291

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	1.797078
S1	C11	1.820326
O2	C8	1.209100
N3	C5	1.449393
N3	C4	1.454458
N3	C8	1.354277
C4	C6	1.525573
C4	H19	1.088587
C4	H18	1.093897
C5	H20	1.093163
C5	C7	1.525009
C5	H21	1.093261
C6	H23	1.094395
C6	C9	1.521023
C6	H22	1.093471
C7	H25	1.091903
C7	C10	1.521123
C7	H24	1.093603
C9	H27	1.089664
C9	H28	1.090014
C9	H26	1.089826
C10	H30	1.090857
C10	H29	1.089264
C10	H31	1.091404
C11	C12	1.499206
C11	H32	1.088760
C11	H33	1.088571
C12	C14	1.390192
C12	C13	1.391478
C13	C15	1.385442
C13	H34	1.083324
C14	H35	1.083338
C14	C16	1.386652
C15	H36	1.082031
C15	C17	1.387427
C16	H37	1.082012
C16	C17	1.386617
C17	H38	1.081963

Total SCF energy

	Value	Units
Total Energy	-1074.40377900	Eh
Nuclear Repulsion	1316.43410330	Eh
Electronic Energy	-2390.83788229	Eh
One Electron Energy	-4080.81608441	Eh
Two Electron Energy	1689.97820211	Eh
Potential Energy	-2144.99003402	Eh
Kinetic Energy	1070.58625502	Eh
Virial Ratio	2.00356583
Dispersion correction	-0.015671057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.75960	19.15368	-0.60593
y	-2.19776	1.49365	-0.70411
z	3.48442	-3.41973	0.06469
μ [Debye]			2.36688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.403779	Eh
Final Single Point Energy	-1074.41945005
Nuclear Repulsion	1316.4341033	Eh
Dispersion correction	-0.015671057	Eh

Report data

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