Butoxycarboxim_CONF10_gas

Title:	Butoxycarboxim_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387181
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_CONF10_gas
S	-2.440880	0.596852	-0.303540
O	-2.583043	0.136402	-1.676747
O	-3.613560	0.930059	0.488731
O	1.868162	-0.897816	-0.538477
O	4.037604	-0.634162	-0.779458
N	0.774815	-0.489997	0.173949
N	2.985930	0.617700	0.795050
C	-1.519209	-0.686236	0.622459
C	-0.290967	-1.102766	-0.144769
C	-1.287222	-0.260020	2.062735
C	-1.360782	2.023482	-0.321722
C	-0.434945	-2.193295	-1.153645
C	3.053460	-0.300203	-0.184699
C	4.184322	1.239319	1.298691
H	-2.235559	-1.515303	0.601828
H	-0.814694	-1.072944	2.612174
H	-0.633246	0.605994	2.139841
H	-2.232297	-0.027521	2.547836
H	-1.892482	2.781715	-0.895058
H	-1.192518	2.388515	0.687784
H	-0.420134	1.787284	-0.810409
H	-1.335112	-2.033482	-1.743868
H	0.417381	-2.273573	-1.820667
H	-0.549091	-3.147582	-0.633474
H	2.111501	0.751056	1.270650
H	3.908564	2.127362	1.861897
H	4.831970	1.542540	0.479926
H	4.753488	0.577732	1.953907

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	1.455308
S1	O3	1.453925
S1	C11	1.789474
S1	C8	1.831193
O4	C13	1.373765
O4	N6	1.367214
O5	C13	1.197417
N6	C9	1.270023
N7	H25	1.004293
N7	C14	1.440905
N7	C13	1.344252
C8	C10	1.519827
C8	H15	1.095872
C8	C9	1.506889
C9	C12	1.492586
C10	H16	1.089041
C10	H18	1.087449
C10	H17	1.087939
C11	H19	1.089191
C11	H20	1.086584
C11	H21	1.086012
C12	H23	1.085275
C12	H22	1.088211
C12	H24	1.092827
C14	H28	1.091309
C14	H26	1.087136
C14	H27	1.087091

Total SCF energy

	Value	Units
Total Energy	-1083.82289565	Eh
Nuclear Repulsion	1120.29774154	Eh
Electronic Energy	-2204.12063719	Eh
One Electron Energy	-3709.97631654	Eh
Two Electron Energy	1505.85567935	Eh
Potential Energy	-2163.97657543	Eh
Kinetic Energy	1080.15367978	Eh
Virial Ratio	2.00339694
Dispersion correction	-0.012823288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35393	-4.16502	0.18891
y	2.27770	-1.79188	0.48583
z	7.82360	-6.23722	1.58638
μ [Debye]			4.24436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.82289565	Eh
Final Single Point Energy	-1083.83571894
Nuclear Repulsion	1120.29774154	Eh
Dispersion correction	-0.012823288	Eh

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