prosulfocarb_CONF68_gas

Title:	prosulfocarb_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366058
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_CONF68_gas
S	-0.193936	-0.967236	1.556863
O	-0.081087	1.588852	0.923791
N	-1.864176	0.497252	0.069494
C	-2.399244	1.733709	-0.480802
C	-2.607500	-0.718222	-0.203130
C	-3.256654	2.505615	0.513864
C	-2.373999	-1.271621	-1.607032
C	-0.717245	0.570756	0.778792
C	-3.856256	3.755813	-0.111248
C	-0.931294	-1.657081	-1.897172
C	1.547586	-0.546160	1.865166
C	2.382538	-0.674166	0.626934
C	2.779510	0.450100	-0.088448
C	2.750635	-1.932953	0.158608
C	3.529593	0.316305	-1.248787
C	3.499395	-2.067872	-0.997951
C	3.890473	-0.940351	-1.707814
H	-2.993710	1.474681	-1.360093
H	-1.579392	2.359137	-0.834205
H	-3.669880	-0.498541	-0.064515
H	-2.368573	-1.480335	0.538538
H	-4.055178	1.857740	0.886792
H	-2.644826	2.776275	1.376273
H	-3.024345	-2.142296	-1.727773
H	-2.715836	-0.542718	-2.347882
H	-4.490726	3.512323	-0.965528
H	-4.468529	4.301764	0.605828
H	-3.078495	4.436164	-0.461601
H	-0.256657	-0.804476	-1.817796
H	-0.570021	-2.417182	-1.205422
H	-0.837122	-2.052576	-2.908554
H	1.594740	0.452363	2.295160
H	1.866258	-1.254660	2.631254
H	2.491460	1.432950	0.259291
H	2.440336	-2.817427	0.703028
H	3.831249	1.200228	-1.795489
H	3.778521	-3.053446	-1.347254
H	4.475706	-1.042888	-2.612190

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	1.801296
S1	C11	1.818036
O2	C8	1.209232
N3	C8	1.350540
N3	C5	1.450597
N3	C4	1.455318
C4	H18	1.092537
C4	H19	1.090051
C4	C6	1.523270
C5	C7	1.526995
C5	H21	1.089942
C5	H20	1.093675
C6	C9	1.520948
C6	H23	1.091485
C6	H22	1.093827
C7	C10	1.521236
C7	H25	1.094080
C7	H24	1.093436
C9	H27	1.089559
C9	H28	1.091117
C9	H26	1.091620
C10	H31	1.090036
C10	H29	1.090124
C10	H30	1.089399
C11	C12	1.498916
C11	H32	1.088194
C11	H33	1.091061
C12	C13	1.390443
C12	C14	1.392612
C13	C15	1.388133
C13	H34	1.081614
C14	C16	1.384368
C14	H35	1.083962
C15	H36	1.082220
C15	C17	1.385686
C16	C17	1.388579
C16	H37	1.082257
C17	H38	1.082085

Total SCF energy

	Value	Units
Total Energy	-1074.40272451	Eh
Nuclear Repulsion	1368.73405580	Eh
Electronic Energy	-2443.13678031	Eh
One Electron Energy	-4185.65236492	Eh
Two Electron Energy	1742.51558460	Eh
Potential Energy	-2144.99621024	Eh
Kinetic Energy	1070.59348573	Eh
Virial Ratio	2.00355806
Dispersion correction	-0.018007033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34249	14.61694	-0.72555
y	5.28948	-5.70512	-0.41564
z	-9.75890	9.24086	-0.51804
μ [Debye]			2.50022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40272451	Eh
Final Single Point Energy	-1074.42073155
Nuclear Repulsion	1368.7340558	Eh
Dispersion correction	-0.018007033	Eh

Report data

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