prosulfocarb_CONF60_gas

Title:	prosulfocarb_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366061
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_CONF60_gas
S	0.033610	-0.081491	-1.703434
O	-0.068507	1.775197	0.170377
N	-1.931237	0.509974	0.002709
C	-2.604863	1.308397	1.015693
C	-2.682126	-0.590373	-0.571294
C	-3.285864	2.547293	0.447326
C	-2.725806	-1.830362	0.318087
C	-0.677593	0.868922	-0.350536
C	-4.028383	3.321316	1.526776
C	-1.365279	-2.453944	0.589477
C	1.761285	0.472902	-1.581366
C	2.543421	-0.311419	-0.571797
C	2.773171	0.192722	0.704147
C	3.038363	-1.572020	-0.895283
C	3.484488	-0.550440	1.635642
C	3.748231	-2.314855	0.033417
C	3.972129	-1.805196	1.305145
H	-1.889074	1.595375	1.786096
H	-3.345890	0.668695	1.501084
H	-2.279186	-0.849341	-1.550817
H	-3.700201	-0.237465	-0.760129
H	-2.532615	3.185010	-0.018235
H	-3.981199	2.252716	-0.343862
H	-3.213055	-1.582240	1.265457
H	-3.379219	-2.559873	-0.168217
H	-4.514659	4.205567	1.116279
H	-4.801375	2.711651	1.997726
H	-3.349095	3.656283	2.311831
H	-1.468471	-3.338003	1.218932
H	-0.869325	-2.755462	-0.332416
H	-0.696628	-1.763752	1.103662
H	2.164095	0.331370	-2.585220
H	1.766279	1.540318	-1.368446
H	2.385594	1.167168	0.969062
H	2.862851	-1.977241	-1.885268
H	3.656779	-0.145892	2.624604
H	4.128678	-3.291844	-0.234889
H	4.527234	-2.382939	2.032545

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	1.799841
S1	C11	1.818547
O2	C8	1.209823
N3	C5	1.450544
N3	C4	1.455125
N3	C8	1.351018
C4	H19	1.092677
C4	C6	1.523702
C4	H18	1.090060
C5	H20	1.090362
C5	H21	1.093928
C5	C7	1.526591
C6	H23	1.093730
C6	H22	1.091244
C6	C9	1.521729
C7	H24	1.093840
C7	C10	1.521033
C7	H25	1.093447
C9	H26	1.089437
C9	H28	1.090847
C9	H27	1.091330
C10	H30	1.089390
C10	H29	1.090148
C10	H31	1.089883
C11	H33	1.088456
C11	H32	1.090876
C11	C12	1.498708
C12	C14	1.392381
C12	C13	1.391034
C13	H34	1.081638
C13	C15	1.387784
C14	C16	1.384991
C14	H35	1.084011
C15	H36	1.082307
C15	C17	1.386158
C16	C17	1.388227
C16	H37	1.082236
C17	H38	1.082146

Total SCF energy

	Value	Units
Total Energy	-1074.40331265	Eh
Nuclear Repulsion	1356.53695108	Eh
Electronic Energy	-2430.94026373	Eh
One Electron Energy	-4161.24007305	Eh
Two Electron Energy	1730.29980932	Eh
Potential Energy	-2144.98967198	Eh
Kinetic Energy	1070.58635933	Eh
Virial Ratio	2.00356529
Dispersion correction	-0.017241502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.52968	16.71866	-0.81101
y	0.37767	-0.91182	-0.53415
z	8.17889	-8.14301	0.03589
μ [Debye]			2.47006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40331265	Eh
Final Single Point Energy	-1074.42055415
Nuclear Repulsion	1356.53695108	Eh
Dispersion correction	-0.017241502	Eh

Report data

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