Ethiofencarb_CONF49_gas

Title:	Ethiofencarb_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384284
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_CONF49_gas
S	0.449334	2.125744	0.142476
O	0.948684	-0.979310	0.586243
O	1.592288	-1.421760	-1.537243
N	3.056600	-0.648552	0.026307
C	-1.084312	-0.157364	-0.418122
C	-0.433937	1.047654	-1.028219
C	-0.385144	-1.123412	0.306872
C	-2.457496	-0.335038	-0.557706
C	-1.029687	-2.217382	0.857119
C	-3.116139	-1.425397	-0.011347
C	-0.855772	2.455477	1.357182
C	-2.398062	-2.370382	0.701152
C	-2.010252	3.279869	0.819430
C	1.849388	-1.042028	-0.426048
C	4.180451	-0.516196	-0.864587
H	0.311583	0.760312	-1.771242
H	-1.184281	1.631969	-1.562677
H	-3.022476	0.402824	-1.114758
H	-0.450942	-2.943940	1.412129
H	-1.206599	1.509129	1.772748
H	-0.351512	2.986379	2.166363
H	-4.184784	-1.531244	-0.140177
H	-2.896387	-3.227461	1.133671
H	-2.729087	3.493566	1.611997
H	-1.660731	4.226902	0.410872
H	-2.548427	2.752305	0.032124
H	3.080604	-0.162038	0.905967
H	4.162091	0.417851	-1.430744
H	4.192947	-1.341265	-1.571833
H	5.100865	-0.551944	-0.285924

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	1.820157
S1	C11	1.813156
O2	C7	1.370369
O2	C14	1.356442
O3	C14	1.202103
N4	C15	1.440226
N4	C14	1.347891
N4	H27	1.005522
C5	C8	1.391649
C5	C6	1.499091
C5	C7	1.395601
C6	H16	1.091077
C6	H17	1.090910
C7	C9	1.383827
C8	H18	1.083490
C8	C10	1.386074
C9	H19	1.082067
C9	C12	1.385707
C10	C12	1.384300
C10	H22	1.081574
C11	C13	1.517110
C11	H20	1.091489
C11	H21	1.091288
C12	H23	1.081658
C13	H24	1.091124
C13	H25	1.089016
C13	H26	1.089866
C15	H28	1.092389
C15	H30	1.087792
C15	H29	1.086781

Total SCF energy

	Value	Units
Total Energy	-1031.69255950	Eh
Nuclear Repulsion	1145.05400747	Eh
Electronic Energy	-2176.74656696	Eh
One Electron Energy	-3685.63113890	Eh
Two Electron Energy	1508.88457193	Eh
Potential Energy	-2059.96953405	Eh
Kinetic Energy	1028.27697455	Eh
Virial Ratio	2.00332166
Dispersion correction	-0.013666145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22891	3.16649	-0.06241
y	7.78533	-7.38811	0.39721
z	1.44481	-0.64686	0.79795
μ [Debye]			2.27117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.6925595	Eh
Final Single Point Energy	-1031.70622564
Nuclear Repulsion	1145.05400747	Eh
Dispersion correction	-0.013666145	Eh

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