prosulfocarb_CONF35_gas

Title:	prosulfocarb_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366072
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_CONF35_gas
S	0.026697	-0.145595	-1.343665
O	-0.113334	1.854281	0.382217
N	-1.995742	0.604702	0.200047
C	-2.708807	1.394968	1.192012
C	-2.678239	-0.563715	-0.322815
C	-3.722728	2.358521	0.583676
C	-2.413103	-1.834288	0.476484
C	-0.718680	0.926672	-0.104628
C	-3.105757	3.389543	-0.349097
C	-3.165820	-3.024978	-0.097013
C	1.724426	0.508996	-1.356075
C	2.643955	-0.250526	-0.448695
C	3.439617	-1.274477	-0.950981
C	2.709019	0.044913	0.910633
C	4.282855	-1.993688	-0.117219
C	3.550694	-0.673267	1.744750
C	4.339497	-1.695212	1.235223
H	-1.981195	1.945891	1.785072
H	-3.215804	0.705854	1.873631
H	-2.418286	-0.714897	-1.373508
H	-3.748805	-0.343783	-0.324022
H	-4.498656	1.797435	0.053711
H	-4.233023	2.861122	1.409798
H	-1.340388	-2.037226	0.481557
H	-2.705262	-1.675021	1.518240
H	-2.329794	3.967482	0.152561
H	-2.650389	2.919624	-1.220682
H	-3.861966	4.085531	-0.711985
H	-4.244809	-2.860618	-0.090383
H	-2.868794	-3.221469	-1.128311
H	-2.969048	-3.929461	0.477214
H	2.050872	0.435130	-2.393768
H	1.672783	1.565379	-1.096407
H	3.400762	-1.513468	-2.007460
H	2.096338	0.841257	1.312666
H	4.896852	-2.785756	-0.525621
H	3.593498	-0.431209	2.798720
H	4.997619	-2.252694	1.888683

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	1.800154
S1	C11	1.819595
O2	C8	1.209926
N3	C4	1.454983
N3	C5	1.450650
N3	C8	1.351806
C4	H18	1.088419
C4	H19	1.093859
C4	C6	1.525301
C5	H20	1.092880
C5	H21	1.092924
C5	C7	1.524314
C6	H23	1.093383
C6	C9	1.521093
C6	H22	1.094415
C7	C10	1.520929
C7	H25	1.093608
C7	H24	1.091754
C9	H26	1.089859
C9	H27	1.089883
C9	H28	1.089926
C10	H29	1.091456
C10	H31	1.089287
C10	H30	1.091059
C11	C12	1.498581
C11	H32	1.090335
C11	H33	1.089054
C12	C14	1.392584
C12	C13	1.390628
C13	C15	1.386894
C13	H34	1.083870
C14	H35	1.082207
C14	C16	1.385623
C15	H36	1.082200
C15	C17	1.386144
C16	C17	1.387876
C16	H37	1.082256
C17	H38	1.082091

Total SCF energy

	Value	Units
Total Energy	-1074.40436135	Eh
Nuclear Repulsion	1341.92167769	Eh
Electronic Energy	-2416.32603904	Eh
One Electron Energy	-4131.91036196	Eh
Two Electron Energy	1715.58432291	Eh
Potential Energy	-2144.98988104	Eh
Kinetic Energy	1070.58551969	Eh
Virial Ratio	2.00356706
Dispersion correction	-0.016463900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.17010	18.35367	-0.81643
y	-0.60978	0.05946	-0.55032
z	2.94133	-2.90483	0.03651
μ [Debye]			2.50435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40436135	Eh
Final Single Point Energy	-1074.42082525
Nuclear Repulsion	1341.92167769	Eh
Dispersion correction	-0.016463900	Eh

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