esprocarb_CONF80_gas

Title:	esprocarb_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368078
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_CONF80_gas
S	-0.449859	1.934660	-0.372409
O	0.553459	-0.214883	-1.530245
N	1.876918	0.719279	0.057727
C	2.935802	-0.293749	-0.076623
C	2.463521	-1.745131	0.129681
C	3.711466	-0.078451	-1.373695
C	3.671910	-2.668671	0.278247
C	1.560843	-1.886989	1.350790
C	2.149678	1.843236	0.939622
C	0.763383	0.638902	-0.698952
C	1.724629	1.610830	2.379724
C	-1.836659	1.305703	-1.367186
C	-2.672414	0.303324	-0.630056
C	-3.628514	0.731269	0.287019
C	-2.504577	-1.062187	-0.836259
C	-4.401676	-0.182099	0.984444
C	-3.278440	-1.978227	-0.138149
C	-4.227375	-1.542825	0.774011
H	3.613925	-0.081544	0.757636
H	1.904082	-2.061038	-0.751883
H	3.102391	-0.326027	-2.241413
H	4.023106	0.963107	-1.463653
H	4.613658	-0.687567	-1.404780
H	3.344299	-3.695169	0.445836
H	4.307700	-2.679667	-0.606519
H	4.291570	-2.382486	1.132279
H	1.286847	-2.932369	1.498199
H	2.067162	-1.554835	2.260679
H	0.633415	-1.323504	1.259302
H	3.222505	2.043873	0.890692
H	1.676761	2.745274	0.547940
H	2.251326	0.763511	2.818914
H	1.945244	2.490364	2.985187
H	0.654984	1.415566	2.443183
H	-1.436865	0.903447	-2.296261
H	-2.419419	2.194280	-1.613904
H	-3.767662	1.792500	0.458687
H	-1.759802	-1.407812	-1.540004
H	-5.143132	0.167825	1.690863
H	-3.137622	-3.037507	-0.309870
H	-4.831314	-2.258723	1.316104

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	1.804875
S1	C12	1.818896
O2	C10	1.209986
N3	C9	1.454447
N3	C4	1.471568
N3	C10	1.348697
C4	H19	1.095842
C4	C5	1.540169
C4	C6	1.526566
C5	C8	1.525142
C5	C7	1.528137
C5	H20	1.090837
C6	H22	1.090896
C6	H21	1.088669
C6	H23	1.089008
C7	H26	1.093275
C7	H24	1.090465
C7	H25	1.089569
C8	H28	1.092970
C8	H29	1.089040
C8	H27	1.090698
C9	H30	1.092523
C9	C11	1.519399
C9	H31	1.091209
C11	H33	1.090338
C11	H32	1.090067
C11	H34	1.089172
C12	C13	1.498870
C12	H35	1.088497
C12	H36	1.090893
C13	C14	1.392225
C13	C15	1.391154
C14	H37	1.083994
C14	C16	1.385071
C15	H38	1.081390
C15	C17	1.387570
C16	H39	1.082235
C16	C18	1.387890
C17	C18	1.386394
C17	H40	1.082309
C18	H41	1.082182

Total SCF energy

	Value	Units
Total Energy	-1113.71915905	Eh
Nuclear Repulsion	1518.52721816	Eh
Electronic Energy	-2632.24637721	Eh
One Electron Energy	-4537.11023499	Eh
Two Electron Energy	1904.86385778	Eh
Potential Energy	-2223.39778820	Eh
Kinetic Energy	1109.67862915	Eh
Virial Ratio	2.00364117
Dispersion correction	-0.020653310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33528	-18.76094	0.57434
y	-8.41200	8.68505	0.27305
z	8.01534	-7.41395	0.60139
μ [Debye]			2.22476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71915905	Eh
Final Single Point Energy	-1113.73981236
Nuclear Repulsion	1518.52721816	Eh
Dispersion correction	-0.020653310	Eh

Report data

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