vernolate_CONF200_gas

Title:	vernolate_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365641
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF200_gas
S	-1.040397	-0.899018	0.177239
O	-0.762324	1.669294	0.663764
N	1.169443	0.471516	0.731295
C	1.851060	-0.796029	0.550787
C	1.963354	1.629045	1.114325
C	2.183795	-1.155117	-0.895024
C	2.818570	2.210999	-0.007115
C	-0.167473	0.622437	0.561746
C	2.847360	-2.520926	-0.986703
C	2.013968	2.662128	-1.216234
C	-2.732306	-0.256779	0.071960
C	-3.673098	-1.407859	-0.253857
C	-5.116942	-0.935475	-0.351193
H	1.261927	-1.599848	1.003555
H	2.774098	-0.750934	1.134517
H	2.606175	1.333942	1.948911
H	1.285962	2.393146	1.490760
H	1.269517	-1.148497	-1.491578
H	2.838972	-0.392121	-1.321009
H	3.365950	3.059951	0.411940
H	3.582853	1.489862	-0.311355
H	2.192109	-3.305944	-0.605846
H	3.093087	-2.772296	-2.017769
H	3.774464	-2.557990	-0.411472
H	2.657979	3.128614	-1.961893
H	1.510244	1.823578	-1.697547
H	1.246563	3.383311	-0.935159
H	-2.775214	0.512996	-0.698253
H	-2.998564	0.207119	1.021409
H	-3.373520	-1.874274	-1.195461
H	-3.589927	-2.180711	0.514195
H	-5.237969	-0.184116	-1.132424
H	-5.785635	-1.763772	-0.583999
H	-5.454159	-0.492654	0.586899

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	C8	1.795736
S1	C11	1.812763
O2	C8	1.208373
N3	C8	1.356049
N3	C4	1.450467
N3	C5	1.454950
C4	H15	1.093057
C4	C6	1.526442
C4	H14	1.094624
C5	H17	1.088308
C5	H16	1.094001
C5	C7	1.525678
C6	C9	1.521236
C6	H19	1.092192
C6	H18	1.091707
C7	H21	1.093951
C7	H20	1.093596
C7	C10	1.520812
C9	H22	1.091173
C9	H23	1.089342
C9	H24	1.091690
C10	H25	1.090122
C10	H26	1.090214
C10	H27	1.089963
C11	H28	1.089781
C11	H29	1.089747
C11	C12	1.521917
C12	H31	1.092759
C12	H30	1.092661
C12	C13	1.522270
C13	H34	1.090790
C13	H33	1.089690
C13	H32	1.090646

Total SCF energy

	Value	Units
Total Energy	-921.97747284	Eh
Nuclear Repulsion	971.51071062	Eh
Electronic Energy	-1893.48818346	Eh
One Electron Energy	-3188.65613216	Eh
Two Electron Energy	1295.16794871	Eh
Potential Energy	-1840.75749216	Eh
Kinetic Energy	918.78001932	Eh
Virial Ratio	2.00348011
Dispersion correction	-0.013716079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10567	-3.50285	0.60282
y	-1.86349	1.32954	-0.53396
z	-6.17522	6.07479	-0.10043
μ [Debye]			2.06276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97747284	Eh
Final Single Point Energy	-921.99118892
Nuclear Repulsion	971.51071062	Eh
Dispersion correction	-0.013716079	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License