Butoxycarboxim_CONF33_water

Title:	Butoxycarboxim_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387168
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_CONF33_water
S	-2.501460	0.461034	-0.632234
O	-1.629025	1.562650	-1.043187
O	-3.471856	-0.052804	-1.602561
O	1.810159	0.167767	0.879349
O	3.922240	0.742781	0.961846
N	0.802549	-0.301897	0.062908
N	3.156991	-0.212445	-0.950328
C	-1.421511	-0.930896	-0.167543
C	-0.292164	-0.447643	0.696946
C	-2.207626	-2.101231	0.397362
C	-3.392352	0.960602	0.820119
C	-0.477360	-0.187441	2.153687
C	3.036961	0.257186	0.286403
C	4.403296	-0.108836	-1.674198
H	-1.007921	-1.206440	-1.143117
H	-2.976664	-2.420916	-0.303141
H	-1.529648	-2.940767	0.545355
H	-2.680879	-1.880021	1.352492
H	-4.075112	1.750060	0.503923
H	-3.963966	0.126747	1.221281
H	-2.710248	1.355645	1.568730
H	-1.471249	-0.458627	2.496976
H	0.243424	-0.758250	2.740582
H	-0.317206	0.867391	2.384209
H	2.332915	-0.533057	-1.433983
H	4.376124	-0.804579	-2.506955
H	5.246644	-0.374011	-1.041731
H	4.564615	0.894377	-2.069296

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	1.465344
S1	C11	1.775552
S1	O2	1.464098
S1	C8	1.822003
O4	C13	1.365512
O4	N6	1.379289
O5	C13	1.214802
N6	C9	1.273437
N7	C14	1.444991
N7	C13	1.328331
N7	H25	1.007877
C8	C10	1.518808
C8	H15	1.094863
C8	C9	1.502098
C9	C12	1.491341
C10	H17	1.089209
C10	H18	1.088658
C10	H16	1.088266
C11	H21	1.087080
C11	H20	1.087652
C11	H19	1.090589
C12	H24	1.091540
C12	H23	1.090779
C12	H22	1.085912
C14	H28	1.090212
C14	H26	1.085486
C14	H27	1.087000

Solvation input


CPCM Dielectric	-0.05787664Eh
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	-1083.85131281	Eh
Nuclear Repulsion	1108.93610808	Eh
Electronic Energy	-2192.78742089	Eh
One Electron Energy	-3687.77334691	Eh
Two Electron Energy	1494.98592602	Eh
Potential Energy	-2163.93791373	Eh
Kinetic Energy	1080.08660092	Eh
Virial Ratio	2.00348556
Dispersion correction	-0.012462232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26591	0.46926	-1.79665
y	-6.51004	4.36957	-2.14047
z	4.70456	-3.56957	1.13499
μ [Debye]			7.66670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.85131281	Eh
Final Single Point Energy	-1083.86377504
CPCM Dielectric	-0.05787664	Eh
Nuclear Repulsion	1108.93610808	Eh
Dispersion correction	-0.012462232	Eh

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