vernolate_CONF168_gas

Title:	vernolate_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365649
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF168_gas
S	-1.189725	-0.477965	1.045655
O	-0.828126	1.328523	-0.846574
N	1.070126	0.361803	-0.083623
C	1.723869	-0.636401	0.746637
C	1.881608	1.229058	-0.930469
C	1.738005	-2.039944	0.148589
C	2.049342	2.640812	-0.378966
C	-0.270836	0.540786	-0.117376
C	2.459357	-2.133551	-1.187395
C	2.676085	2.687622	1.006552
C	-2.877095	0.025377	0.615792
C	-3.445678	-0.678654	-0.606681
C	-3.576702	-2.184158	-0.440241
H	1.262509	-0.656650	1.737255
H	2.748189	-0.297235	0.911635
H	1.445972	1.271874	-1.929544
H	2.859068	0.755053	-1.034209
H	2.217543	-2.702774	0.874075
H	0.711847	-2.397799	0.042969
H	2.672365	3.197461	-1.084651
H	1.079723	3.140228	-0.369902
H	3.498992	-1.809234	-1.108654
H	2.465900	-3.159687	-1.554397
H	1.975743	-1.521975	-1.949568
H	2.800727	3.716250	1.344368
H	2.055409	2.179723	1.745635
H	3.662463	2.218985	1.019583
H	-2.887619	1.106776	0.489873
H	-3.465820	-0.209758	1.505356
H	-4.430661	-0.245570	-0.805193
H	-2.830578	-0.440689	-1.475322
H	-2.606859	-2.650636	-0.265309
H	-4.222745	-2.437344	0.402390
H	-4.006316	-2.640631	-1.331842

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	1.812554
S1	C8	1.798569
O2	C8	1.209476
N3	C8	1.353275
N3	C4	1.453658
N3	C5	1.458692
C4	C6	1.525711
C4	H15	1.091554
C4	H14	1.092972
C5	H16	1.090762
C5	H17	1.091270
C5	C7	1.524906
C6	H18	1.093449
C6	C9	1.521172
C6	H19	1.091886
C7	C10	1.521400
C7	H20	1.093621
C7	H21	1.090715
C9	H23	1.089811
C9	H24	1.090328
C9	H22	1.091889
C10	H25	1.089831
C10	H26	1.090616
C10	H27	1.092123
C11	H28	1.088756
C11	H29	1.092341
C11	C12	1.520982
C12	H31	1.090648
C12	C13	1.520333
C12	H30	1.094148
C13	H34	1.089903
C13	H32	1.090320
C13	H33	1.091559

Total SCF energy

	Value	Units
Total Energy	-921.97764817	Eh
Nuclear Repulsion	992.85475168	Eh
Electronic Energy	-1914.83239985	Eh
One Electron Energy	-3231.40943357	Eh
Two Electron Energy	1316.57703372	Eh
Potential Energy	-1840.76121750	Eh
Kinetic Energy	918.78356933	Eh
Virial Ratio	2.00347642
Dispersion correction	-0.014610752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69952	-6.04928	0.65024
y	-3.40333	2.99221	-0.41112
z	-2.91789	3.13884	0.22096
μ [Debye]			2.03448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97764817	Eh
Final Single Point Energy	-921.99225892
Nuclear Repulsion	992.85475168	Eh
Dispersion correction	-0.014610752	Eh

Report data

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