esprocarb_CONF79_gas

Title:	esprocarb_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368079
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF79_gas
S	-0.444539	1.952882	-0.378984
O	0.577048	-0.165839	-1.578307
N	1.863348	0.710736	0.072015
C	2.915180	-0.309736	-0.053797
C	2.421190	-1.762058	0.085301
C	3.744243	-0.062359	-1.311268
C	3.615412	-2.700296	0.257076
C	1.464084	-1.933811	1.260305
C	2.114060	1.801850	1.000372
C	0.770590	0.661443	-0.716675
C	1.631086	1.525374	2.414238
C	-1.838901	1.325606	-1.364268
C	-2.660234	0.317546	-0.618799
C	-3.627141	0.738871	0.290129
C	-2.464907	-1.047664	-0.805804
C	-4.384308	-0.180139	0.997942
C	-3.222054	-1.969067	-0.096532
C	-4.182206	-1.539951	0.807152
H	3.561221	-0.133380	0.813620
H	1.899451	-2.045007	-0.829983
H	3.168699	-0.277716	-2.209932
H	4.067427	0.978594	-1.356941
H	4.641916	-0.678688	-1.324678
H	3.273269	-3.726228	0.396422
H	4.279479	-2.702368	-0.606848
H	4.209725	-2.434742	1.135375
H	1.172367	-2.980204	1.358602
H	1.933479	-1.639580	2.202268
H	0.547585	-1.356498	1.148847
H	3.190024	1.990837	0.998320
H	1.666612	2.722278	0.621922
H	0.557548	1.342373	2.428894
H	2.129992	0.655869	2.842362
H	1.838675	2.379927	3.058721
H	-1.447145	0.928646	-2.299017
H	-2.427829	2.213148	-1.599832
H	-3.787904	1.799488	0.446738
H	-1.711861	-1.387916	-1.503648
H	-5.134562	0.164763	1.697635
H	-3.059531	-3.027796	-0.253025
H	-4.773225	-2.260192	1.357676

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	C10	1.805101
S1	C12	1.818930
O2	C10	1.210068
N3	C9	1.454384
N3	C4	1.470898
N3	C10	1.348548
C4	H19	1.095848
C4	C5	1.540329
C4	C6	1.526360
C5	C8	1.525184
C5	C7	1.528386
C5	H20	1.090879
C6	H22	1.090925
C6	H21	1.088681
C6	H23	1.088971
C7	H26	1.093223
C7	H24	1.090420
C7	H25	1.089658
C8	H28	1.092794
C8	H29	1.088891
C8	H27	1.090733
C9	H30	1.092437
C9	C11	1.519447
C9	H31	1.091156
C11	H34	1.090281
C11	H33	1.090063
C11	H32	1.089123
C12	C13	1.498832
C12	H35	1.088488
C12	H36	1.090898
C13	C14	1.392327
C13	C15	1.391733
C14	H37	1.084103
C14	C16	1.385237
C15	H38	1.081590
C15	C17	1.387560
C16	H39	1.082316
C16	C18	1.387925
C17	C18	1.386606
C17	H40	1.082502
C18	H41	1.082186

Total SCF energy

	Value	Units
Total Energy	-1113.71894634	Eh
Nuclear Repulsion	1521.75186688	Eh
Electronic Energy	-2635.47081322	Eh
One Electron Energy	-4543.54457628	Eh
Two Electron Energy	1908.07376306	Eh
Potential Energy	-2223.39628827	Eh
Kinetic Energy	1109.67734193	Eh
Virial Ratio	2.00364214
Dispersion correction	-0.020855428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88392	-18.33983	0.54410
y	-8.83743	9.07493	0.23750
z	8.14979	-7.50017	0.64961
μ [Debye]			2.23685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71894634	Eh
Final Single Point Energy	-1113.73980177
Nuclear Repulsion	1521.75186688	Eh
Dispersion correction	-0.020855428	Eh

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