prosulfocarb_CONF25_gas

Title:	prosulfocarb_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366080
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_CONF25_gas
S	-0.221125	-1.756190	-0.008997
O	-0.378902	0.279176	-1.662365
N	-1.913012	0.321482	0.003513
C	-2.453582	1.594290	-0.453022
C	-2.504761	-0.240998	1.200957
C	-1.926586	2.793342	0.330783
C	-3.852241	-0.918922	0.968537
C	-0.869323	-0.212258	-0.673473
C	-0.416745	2.969749	0.264894
C	-3.802706	-2.083609	-0.007261
C	1.370855	-1.771829	-0.887614
C	2.340060	-0.756941	-0.358935
C	2.873671	-0.891748	0.920522
C	2.719829	0.333822	-1.131607
C	3.769615	0.040490	1.415462
C	3.618610	1.269209	-0.637658
C	4.144135	1.127158	0.636300
H	-3.542480	1.551511	-0.369489
H	-2.224332	1.709178	-1.510686
H	-2.626243	0.564495	1.930466
H	-1.806824	-0.943719	1.657689
H	-2.422275	3.682575	-0.068514
H	-2.244998	2.724925	1.375462
H	-4.215439	-1.262050	1.940956
H	-4.583313	-0.181356	0.625494
H	0.112573	2.129906	0.715010
H	-0.068352	3.057321	-0.763645
H	-0.112226	3.868784	0.800996
H	-4.786408	-2.540873	-0.114265
H	-3.482033	-1.764690	-0.999068
H	-3.111600	-2.858219	0.326416
H	1.743895	-2.786831	-0.737160
H	1.187439	-1.643122	-1.952661
H	2.576870	-1.731475	1.538075
H	2.301395	0.457909	-2.121206
H	4.176999	-0.079203	2.410921
H	3.903490	2.113867	-1.251243
H	4.842434	1.858152	1.022361

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	C11	1.818409
S1	C8	1.801504
O2	C8	1.208275
N3	C4	1.456256
N3	C8	1.353689
N3	C5	1.449284
C4	H18	1.092935
C4	H19	1.088305
C4	C6	1.526368
C5	H21	1.090659
C5	C7	1.526205
C5	H20	1.093508
C6	C9	1.521539
C6	H23	1.094267
C6	H22	1.093563
C7	H25	1.093686
C7	H24	1.093274
C7	C10	1.520241
C9	H27	1.089467
C9	H26	1.090008
C9	H28	1.090138
C10	H31	1.090407
C10	H30	1.090056
C10	H29	1.090050
C11	H32	1.091799
C11	H33	1.088362
C11	C12	1.499619
C12	C14	1.389608
C12	C13	1.392811
C13	C15	1.384467
C13	H34	1.083791
C14	C16	1.388071
C14	H35	1.081569
C15	H36	1.082232
C15	C17	1.388599
C16	C17	1.385397
C16	H37	1.082169
C17	H38	1.082135

Total SCF energy

	Value	Units
Total Energy	-1074.40220125	Eh
Nuclear Repulsion	1383.36488055	Eh
Electronic Energy	-2457.76708180	Eh
One Electron Energy	-4215.00358469	Eh
Two Electron Energy	1757.23650289	Eh
Potential Energy	-2144.99174752	Eh
Kinetic Energy	1070.58954627	Eh
Virial Ratio	2.00356127
Dispersion correction	-0.018593930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.95184	13.31837	-0.63348
y	7.51620	-7.37547	0.14073
z	4.41243	-3.70662	0.70581
μ [Debye]			2.43704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40220125	Eh
Final Single Point Energy	-1074.42079518
Nuclear Repulsion	1383.36488055	Eh
Dispersion correction	-0.018593930	Eh

Report data

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