esprocarb_CONF48_gas

Title:	esprocarb_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368100
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_CONF48_gas
S	-0.491230	1.562976	0.549736
O	0.440830	-0.848921	1.087546
N	1.796662	0.426763	-0.203982
C	2.773905	-0.655344	-0.406585
C	3.536581	-1.005920	0.882534
C	2.168002	-1.865793	-1.115112
C	4.621034	-2.042831	0.602139
C	4.153914	0.237125	1.515063
C	2.022642	1.664073	-0.932134
C	0.675802	0.187492	0.507437
C	1.530229	1.613541	-2.370015
C	-1.870858	0.778507	1.440640
C	-2.907523	0.210280	0.519123
C	-4.051482	0.939489	0.214612
C	-2.740906	-1.047435	-0.055689
C	-5.010853	0.429698	-0.647872
C	-3.697669	-1.557323	-0.918414
C	-4.835559	-0.821105	-1.218413
H	3.510106	-0.223972	-1.094053
H	2.827210	-1.440386	1.590460
H	1.518322	-1.546818	-1.930366
H	2.954510	-2.480627	-1.550898
H	1.584308	-2.488084	-0.441069
H	5.203678	-2.237148	1.503256
H	4.210582	-2.997306	0.274416
H	5.318005	-1.696319	-0.165827
H	3.403764	0.982184	1.779160
H	4.688120	-0.021457	2.430031
H	4.875425	0.708544	0.841905
H	1.560543	2.497345	-0.401140
H	3.094328	1.869284	-0.904007
H	1.724174	2.560922	-2.873433
H	2.034153	0.829168	-2.936264
H	0.457639	1.425807	-2.406316
H	-2.293384	1.565695	2.065264
H	-1.448000	0.020299	2.098144
H	-4.194938	1.918831	0.656213
H	-1.856188	-1.625948	0.176333
H	-5.895950	1.010523	-0.872386
H	-3.556079	-2.536776	-1.356736
H	-5.582557	-1.222305	-1.890708

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	C12	1.820021
S1	C10	1.804358
O2	C10	1.210740
N3	C9	1.453344
N3	C4	1.472076
N3	C10	1.348961
C4	H19	1.095758
C4	C6	1.527847
C4	C5	1.538313
C5	C7	1.526383
C5	H20	1.092304
C5	C8	1.525239
C6	H23	1.087326
C6	H22	1.089277
C6	H21	1.090169
C7	H25	1.089447
C7	H24	1.090525
C7	H26	1.093440
C8	H28	1.090599
C8	H27	1.089764
C8	H29	1.093598
C9	H30	1.090794
C9	H31	1.091519
C9	C11	1.520699
C11	H34	1.089500
C11	H33	1.090788
C11	H32	1.090218
C12	C13	1.498916
C12	H35	1.090114
C12	H36	1.089036
C13	C14	1.390365
C13	C15	1.392845
C14	H37	1.083837
C14	C16	1.387140
C15	H38	1.082237
C15	C17	1.385524
C16	H39	1.082202
C16	C18	1.385912
C17	H40	1.082359
C17	C18	1.388096
C18	H41	1.082104

Total SCF energy

	Value	Units
Total Energy	-1113.71980612	Eh
Nuclear Repulsion	1494.34771460	Eh
Electronic Energy	-2608.06752072	Eh
One Electron Energy	-4488.64419798	Eh
Two Electron Energy	1880.57667726	Eh
Potential Energy	-2223.40181656	Eh
Kinetic Energy	1109.68201044	Eh
Virial Ratio	2.00363870
Dispersion correction	-0.019837533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.90628	-22.32759	0.57869
y	-5.03567	5.42011	0.38444
z	-5.31044	4.73677	-0.57367
μ [Debye]			2.29012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71980612	Eh
Final Single Point Energy	-1113.73964366
Nuclear Repulsion	1494.3477146	Eh
Dispersion correction	-0.019837533	Eh

Report data

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