Butoxycarboxim_CONF6_water

Title:	Butoxycarboxim_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387166
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Butoxycarboxim_CONF6_water
S	-2.220012	0.936509	-0.284855
O	-1.351228	2.087442	-0.029078
O	-2.311627	0.439207	-1.661354
O	1.597089	-1.106538	-0.521153
O	3.702340	-0.940627	-1.097581
N	0.556350	-0.470908	0.118996
N	2.780576	0.791864	0.039940
C	-1.697068	-0.455093	0.762181
C	-0.533663	-1.121058	0.063737
C	-1.403618	-0.000932	2.180646
C	-3.853885	1.326259	0.283677
C	-0.789929	-2.436952	-0.577376
C	2.765317	-0.402323	-0.541071
C	3.968303	1.614583	0.012375
H	-2.547987	-1.141518	0.755368
H	-2.285926	0.435537	2.646890
H	-1.118181	-0.868490	2.775179
H	-0.590335	0.719681	2.219185
H	-4.498718	0.457213	0.173403
H	-3.823587	1.650332	1.321571
H	-4.222652	2.141044	-0.339819
H	0.068875	-2.855660	-1.092453
H	-1.118720	-3.145196	0.185959
H	-1.612128	-2.339985	-1.287409
H	1.927316	1.159771	0.430827
H	4.834794	1.075505	0.390758
H	3.800423	2.473587	0.654628
H	4.192536	1.976018	-0.991345

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	O3	1.466442
S1	O2	1.464532
S1	C11	1.773323
S1	C8	1.818326
O4	N6	1.377299
O4	C13	1.364211
O5	C13	1.215519
N6	C9	1.270385
N7	C14	1.445103
N7	H25	1.008068
N7	C13	1.328115
C8	C10	1.518031
C8	H15	1.093293
C8	C9	1.511570
C9	C12	1.486027
C10	H17	1.089771
C10	H16	1.089200
C10	H18	1.087289
C11	H19	1.087755
C11	H20	1.087734
C11	H21	1.090234
C12	H22	1.085433
C12	H24	1.090670
C12	H23	1.091968
C14	H26	1.088387
C14	H28	1.090124
C14	H27	1.085615

Solvation input


CPCM Dielectric	-0.05771506Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1083.85058189	Eh
Nuclear Repulsion	1125.27409324	Eh
Electronic Energy	-2209.12467513	Eh
One Electron Energy	-3721.15529932	Eh
Two Electron Energy	1512.03062419	Eh
Potential Energy	-2163.94366157	Eh
Kinetic Energy	1080.09307968	Eh
Virial Ratio	2.00347887
Dispersion correction	-0.012344420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04110	1.52817	-3.51292
y	0.05776	-0.06534	-0.00758
z	8.84217	-5.73739	3.10478
μ [Debye]			11.91677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.85058189	Eh
Final Single Point Energy	-1083.86292631
CPCM Dielectric	-0.05771506	Eh
Nuclear Repulsion	1125.27409324	Eh
Dispersion correction	-0.012344420	Eh

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