prosulfocarb_CONF210_gas

Title:	prosulfocarb_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366089
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_CONF210_gas
S	-0.145572	-1.535521	0.146931
O	-0.352411	0.694478	1.537464
N	-1.896695	0.469354	-0.095611
C	-2.496182	1.749542	0.264948
C	-2.499043	-0.271197	-1.189155
C	-1.708318	2.964199	-0.214472
C	-3.801113	-0.977583	-0.821411
C	-0.827226	0.060464	0.623092
C	-1.481315	3.000568	-1.718225
C	-3.661887	-2.018910	0.277429
C	1.377789	-1.515589	1.138888
C	2.497160	-0.763991	0.485098
C	3.194320	-1.334124	-0.576730
C	2.860084	0.504874	0.922030
C	4.236136	-0.655762	-1.186192
C	3.905278	1.185650	0.313220
C	4.595869	0.608863	-0.740831
H	-2.625036	1.798507	1.346964
H	-3.497585	1.766662	-0.170439
H	-1.779616	-0.992313	-1.579782
H	-2.685793	0.427628	-2.008036
H	-2.262776	3.854089	0.096436
H	-0.752165	3.001114	0.308235
H	-4.551043	-0.235405	-0.532253
H	-4.185039	-1.446136	-1.731586
H	-0.955683	3.909407	-2.010483
H	-0.874349	2.158674	-2.052915
H	-2.423500	2.977515	-2.270197
H	-3.304671	-1.577392	1.207773
H	-4.623242	-2.487833	0.487259
H	-2.961356	-2.806223	-0.000689
H	1.140844	-1.121417	2.125347
H	1.633372	-2.569893	1.256069
H	2.916255	-2.320007	-0.931242
H	2.316591	0.963254	1.737266
H	4.770484	-1.114607	-2.007851
H	4.178970	2.171628	0.665652
H	5.411714	1.140087	-1.213174

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	1.799597
S1	C11	1.817967
O2	C8	1.209752
N3	C4	1.458859
N3	C5	1.451578
N3	C8	1.351847
C4	H19	1.092091
C4	H18	1.090761
C4	C6	1.525111
C5	H21	1.092611
C5	H20	1.090950
C5	C7	1.526304
C6	C9	1.521225
C6	H22	1.093614
C6	H23	1.090327
C7	H24	1.094000
C7	H25	1.093325
C7	C10	1.520262
C9	H27	1.090509
C9	H26	1.089813
C9	H28	1.092207
C10	H29	1.089991
C10	H30	1.090010
C10	H31	1.089934
C11	H33	1.091151
C11	H32	1.088401
C11	C12	1.498443
C12	C13	1.392323
C12	C14	1.390195
C13	C15	1.384558
C13	H34	1.083958
C14	H35	1.081715
C14	C16	1.387997
C15	H36	1.082215
C15	C17	1.388175
C16	H37	1.082251
C16	C17	1.385865
C17	H38	1.082086

Total SCF energy

	Value	Units
Total Energy	-1074.40266755	Eh
Nuclear Repulsion	1362.71892176	Eh
Electronic Energy	-2437.12158932	Eh
One Electron Energy	-4173.62150894	Eh
Two Electron Energy	1736.49991962	Eh
Potential Energy	-2144.99166513	Eh
Kinetic Energy	1070.58899757	Eh
Virial Ratio	2.00356222
Dispersion correction	-0.017442093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.93447	15.25839	-0.67609
y	6.58307	-6.58408	-0.00101
z	-6.14695	5.47675	-0.67020
μ [Debye]			2.41973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40266755	Eh
Final Single Point Energy	-1074.42010965
Nuclear Repulsion	1362.71892176	Eh
Dispersion correction	-0.017442093	Eh

Report data

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