esprocarb_CONF7_gas

Title:	esprocarb_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368083
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_CONF7_gas
S	-0.495963	1.898730	0.033857
O	0.376301	0.045003	1.688376
N	1.779092	0.520338	-0.036434
C	2.740655	-0.505517	0.380063
C	2.699418	-1.731731	-0.552328
C	4.136925	0.089789	0.530952
C	3.588961	-2.850095	-0.012356
C	1.276003	-2.246755	-0.745623
C	2.034183	1.260107	-1.261539
C	0.643021	0.665868	0.684712
C	2.576270	2.668510	-1.052262
C	-1.965384	1.511237	1.031960
C	-2.768561	0.382304	0.460566
C	-2.659669	-0.906433	0.972060
C	-3.630461	0.609752	-0.608751
C	-3.397689	-1.945268	0.422437
C	-4.367766	-0.426009	-1.157982
C	-4.252339	-1.709620	-0.643086
H	2.412760	-0.836638	1.365828
H	3.095908	-1.441093	-1.533779
H	4.806835	-0.619168	1.013964
H	4.584205	0.356587	-0.428937
H	4.108257	0.982815	1.154485
H	3.287752	-3.136431	0.998030
H	3.508594	-3.738783	-0.638895
H	4.642716	-2.574864	0.018167
H	0.820736	-2.514816	0.209241
H	0.625487	-1.514291	-1.223043
H	1.275977	-3.137483	-1.375118
H	2.745655	0.682002	-1.851759
H	1.122462	1.296875	-1.862576
H	2.714340	3.159020	-2.016246
H	1.892102	3.280720	-0.466313
H	3.538408	2.656345	-0.542473
H	-2.540758	2.437769	1.036743
H	-1.644418	1.314328	2.053070
H	-1.986585	-1.097303	1.796691
H	-3.722868	1.609208	-1.018003
H	-3.303485	-2.943070	0.830602
H	-5.035702	-0.231094	-1.986779
H	-4.828869	-2.520254	-1.069127

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	1.800235
S1	C12	1.818119
O2	C10	1.209940
N3	C9	1.453689
N3	C4	1.466442
N3	C10	1.353473
C4	C6	1.525361
C4	H19	1.090362
C4	C5	1.540991
C5	H20	1.097689
C5	C8	1.526015
C5	C7	1.527611
C6	H23	1.089546
C6	H22	1.092075
C6	H21	1.088439
C7	H26	1.089534
C7	H25	1.090310
C7	H24	1.092518
C8	H29	1.090716
C8	H27	1.091279
C8	H28	1.089773
C9	C11	1.523566
C9	H30	1.090302
C9	H31	1.092626
C11	H34	1.088918
C11	H32	1.090380
C11	H33	1.089139
C12	C13	1.498691
C12	H36	1.088328
C12	H35	1.090660
C13	C15	1.392136
C13	C14	1.390801
C14	H37	1.081429
C14	C16	1.387781
C15	H38	1.083946
C15	C17	1.384946
C16	H39	1.082165
C16	C18	1.386108
C17	C18	1.387840
C17	H40	1.082144
C18	H41	1.082139

Total SCF energy

	Value	Units
Total Energy	-1113.72033619	Eh
Nuclear Repulsion	1511.29864116	Eh
Electronic Energy	-2625.01897735	Eh
One Electron Energy	-4522.58143405	Eh
Two Electron Energy	1897.56245670	Eh
Potential Energy	-2223.40662816	Eh
Kinetic Energy	1109.68629197	Eh
Virial Ratio	2.00363530
Dispersion correction	-0.020298400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.01398	-20.38096	0.63302
y	-7.94166	7.98173	0.04007
z	-5.44451	4.70822	-0.73629
μ [Debye]			2.47017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72033619	Eh
Final Single Point Energy	-1113.74063459
Nuclear Repulsion	1511.29864116	Eh
Dispersion correction	-0.020298400	Eh

Report data

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