Butoxycarboxim_CONF11_water

Title:	Butoxycarboxim_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387170
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_CONF11_water
S	-2.429945	0.648876	-0.403959
O	-3.418090	0.591792	-1.482671
O	-2.930695	0.730613	0.969986
O	1.814471	-0.524542	1.023657
O	3.927865	-0.185642	1.483250
N	0.856040	-0.501555	0.032537
N	3.247148	0.158361	-0.650423
C	-1.367459	-0.819415	-0.570316
C	-0.294933	-0.812467	0.481730
C	-2.240609	-2.066703	-0.550995
C	-1.347216	2.024462	-0.698660
C	-0.594167	-1.167523	1.898518
C	3.069362	-0.169745	0.623564
C	4.553334	0.543164	-1.135157
H	-0.899907	-0.708525	-1.551643
H	-2.835861	-2.154910	0.355873
H	-2.910195	-2.079285	-1.407933
H	-1.600452	-2.945123	-0.620689
H	-0.844816	1.900151	-1.655818
H	-1.969696	2.918643	-0.723405
H	-0.618745	2.111124	0.103828
H	-0.358290	-0.335420	2.563293
H	-1.636906	-1.429023	2.042727
H	0.012219	-2.016775	2.215884
H	2.465071	0.134466	-1.284686
H	4.461796	0.799736	-2.185783
H	5.275066	-0.268140	-1.045137
H	4.938759	1.413633	-0.605703

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	O2	1.464004
S1	O3	1.464635
S1	C11	1.775215
S1	C8	1.820008
O4	N6	1.378926
O4	C13	1.364077
O5	C13	1.215047
N6	C9	1.274041
N7	C13	1.327518
N7	H25	1.007226
N7	C14	1.445393
C8	C10	1.522659
C8	H15	1.092659
C8	C9	1.502385
C9	C12	1.490937
C10	H16	1.088354
C10	H18	1.089165
C10	H17	1.087587
C11	H19	1.088122
C11	H20	1.089795
C11	H21	1.087275
C12	H24	1.090713
C12	H22	1.090852
C12	H23	1.084658
C14	H26	1.085368
C14	H28	1.089307
C14	H27	1.089594

Solvation input


CPCM Dielectric	-0.05187548Eh
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	-1083.85253382	Eh
Nuclear Repulsion	1111.43526647	Eh
Electronic Energy	-2195.28780029	Eh
One Electron Energy	-3692.29562021	Eh
Two Electron Energy	1497.00781992	Eh
Potential Energy	-2163.94445649	Eh
Kinetic Energy	1080.09192267	Eh
Virial Ratio	2.00348175
Dispersion correction	-0.012625253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65928	-2.98483	0.67445
y	-2.11920	2.04378	-0.07542
z	-3.94476	1.71409	-2.23067
μ [Debye]			5.92650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.85253382	Eh
Final Single Point Energy	-1083.86515907
CPCM Dielectric	-0.05187548	Eh
Nuclear Repulsion	1111.43526647	Eh
Dispersion correction	-0.012625253	Eh

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