esprocarb_CONF52_gas

Title:	esprocarb_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368096
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_CONF52_gas
S	-0.451748	1.833514	0.453699
O	0.416407	-0.326393	1.695085
N	1.849676	0.538255	0.156667
C	2.900151	-0.429771	0.493764
C	3.110689	-1.464617	-0.624257
C	4.183775	0.289413	0.905556
C	4.220618	-2.447301	-0.257345
C	1.825110	-2.228799	-0.925496
C	2.087395	1.496850	-0.912309
C	0.689578	0.499246	0.853269
C	1.448474	1.141739	-2.248554
C	-1.919812	1.280883	1.375185
C	-2.819241	0.404063	0.557397
C	-2.633637	-0.975186	0.519733
C	-3.851617	0.961870	-0.189772
C	-3.463301	-1.774455	-0.251403
C	-4.682164	0.163559	-0.960928
C	-4.489839	-1.209236	-0.993834
H	2.533313	-0.967158	1.368822
H	3.427524	-0.936435	-1.532725
H	4.742939	0.685192	0.055482
H	3.959600	1.114421	1.580883
H	4.848035	-0.391411	1.435176
H	4.009270	-2.941728	0.693751
H	4.306901	-3.226108	-1.015572
H	5.195749	-1.968375	-0.176021
H	1.009433	-1.575519	-1.231948
H	1.986450	-2.949250	-1.728437
H	1.487898	-2.781251	-0.046667
H	1.762683	2.490949	-0.595179
H	3.166004	1.581872	-1.040090
H	1.856604	0.218653	-2.657746
H	0.369464	1.029099	-2.160204
H	1.641305	1.937025	-2.969370
H	-2.429606	2.200340	1.664203
H	-1.579622	0.787629	2.283948
H	-1.833034	-1.421238	1.094491
H	-4.008736	2.034016	-0.169413
H	-3.308948	-2.845409	-0.268791
H	-5.482342	0.614239	-1.533351
H	-5.138213	-1.835578	-1.592362

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	1.800709
S1	C12	1.819272
O2	C10	1.210354
N3	C9	1.455378
N3	C4	1.467722
N3	C10	1.353737
C4	H19	1.090450
C4	C5	1.537922
C4	C6	1.527903
C5	C7	1.527166
C5	H20	1.097577
C5	C8	1.525592
C6	H23	1.088696
C6	H21	1.091756
C6	H22	1.089477
C7	H24	1.092570
C7	H26	1.089433
C7	H25	1.090364
C8	H29	1.091447
C8	H28	1.090777
C8	H27	1.089044
C9	H30	1.092814
C9	H31	1.089474
C9	C11	1.523113
C11	H33	1.088465
C11	H34	1.090522
C11	H32	1.089080
C12	H36	1.088521
C12	H35	1.090331
C12	C13	1.498854
C13	C14	1.392191
C13	C15	1.391118
C14	C16	1.386299
C14	H37	1.081792
C15	H38	1.083789
C15	C17	1.386287
C16	C18	1.387248
C16	H39	1.082160
C17	C18	1.386592
C17	H40	1.082158
C18	H41	1.082095

Total SCF energy

	Value	Units
Total Energy	-1113.71978710	Eh
Nuclear Repulsion	1505.57116906	Eh
Electronic Energy	-2619.29095616	Eh
One Electron Energy	-4511.06674311	Eh
Two Electron Energy	1891.77578695	Eh
Potential Energy	-2223.40557255	Eh
Kinetic Energy	1109.68578545	Eh
Virial Ratio	2.00363526
Dispersion correction	-0.020250962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.15745	-20.48698	0.67047
y	-8.66255	8.88717	0.22462
z	-8.26952	7.58998	-0.67954
μ [Debye]			2.49273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7197871	Eh
Final Single Point Energy	-1113.74003806
Nuclear Repulsion	1505.57116906	Eh
Dispersion correction	-0.020250962	Eh

Report data

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