Ethiofencarb_CONF55_gas

Title:	Ethiofencarb_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384280
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Ethiofencarb_CONF55_gas
S	-1.422609	2.477666	0.538947
O	0.927980	-0.590295	-0.684514
O	1.793261	-1.555151	1.170791
N	3.091583	-0.378799	-0.285098
C	-1.134455	-0.285245	0.512699
C	-0.659686	0.962499	1.197210
C	-0.341807	-1.020811	-0.360045
C	-2.436054	-0.733529	0.729936
C	-0.814697	-2.165595	-0.982693
C	-2.922148	-1.873599	0.117573
C	-0.724679	2.518501	-1.132399
C	-2.107633	-2.594503	-0.744850
C	0.738986	2.918666	-1.180124
C	1.938040	-0.913735	0.167662
C	4.352892	-0.626024	0.365171
H	-0.957234	0.940788	2.246727
H	0.423447	1.064979	1.195322
H	-3.076953	-0.164158	1.392042
H	-0.164890	-2.711128	-1.654438
H	-0.892024	1.553307	-1.614394
H	-1.335620	3.243775	-1.672455
H	-3.935522	-2.199350	0.309911
H	-2.476847	-3.488315	-1.229439
H	1.367860	2.213682	-0.637255
H	1.092939	2.945635	-2.212527
H	0.889352	3.905349	-0.744505
H	3.089316	0.056449	-1.191034
H	4.195220	-0.761907	1.431374
H	5.008435	0.231277	0.224581
H	4.856604	-1.515094	-0.020549

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	C6	1.819641
S1	C11	1.811676
O2	C14	1.360529
O2	C7	1.379487
O3	C14	1.199435
N4	H27	1.005070
N4	C14	1.349744
N4	C15	1.440441
C5	C6	1.500275
C5	C7	1.389615
C5	C8	1.393668
C6	H16	1.091097
C6	H17	1.087972
C7	C9	1.386307
C8	C10	1.382402
C8	H18	1.083199
C9	H19	1.082172
C9	C12	1.382829
C10	H22	1.081681
C10	C12	1.388132
C11	H20	1.091752
C11	H21	1.091298
C11	C13	1.518132
C12	H23	1.081686
C13	H24	1.089583
C13	H26	1.088998
C13	H25	1.091726
C15	H28	1.086330
C15	H30	1.092223
C15	H29	1.088332

Total SCF energy

	Value	Units
Total Energy	-1031.69308174	Eh
Nuclear Repulsion	1133.20673466	Eh
Electronic Energy	-2164.89981640	Eh
One Electron Energy	-3661.80454594	Eh
Two Electron Energy	1496.90472954	Eh
Potential Energy	-2059.95512741	Eh
Kinetic Energy	1028.26204566	Eh
Virial Ratio	2.00333673
Dispersion correction	-0.013731726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.68271	-6.82946	0.85325
y	4.92122	-4.82116	0.10007
z	-3.99854	3.00054	-0.99800
μ [Debye]			3.34712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.69308174	Eh
Final Single Point Energy	-1031.70681347
Nuclear Repulsion	1133.20673466	Eh
Dispersion correction	-0.013731726	Eh

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