esprocarb_CONF6_gas

Title:	esprocarb_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368092
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_CONF6_gas
S	-0.497726	1.793818	0.011510
O	0.456288	-0.001251	1.690752
N	1.840486	0.528627	-0.032151
C	2.835627	-0.465126	0.383886
C	2.831906	-1.692424	-0.548152
C	4.212159	0.174611	0.532468
C	3.744352	-2.788443	-0.000830
C	1.424076	-2.245291	-0.750950
C	2.072581	1.280307	-1.254956
C	0.694886	0.625232	0.682630
C	2.562548	2.706078	-1.038625
C	-1.936582	1.409537	1.056066
C	-2.818960	0.353125	0.462219
C	-2.567659	-0.998161	0.684976
C	-3.901258	0.710234	-0.335044
C	-3.381723	-1.966543	0.118623
C	-4.716162	-0.257680	-0.902390
C	-4.457161	-1.600965	-0.678142
H	2.520487	-0.805424	1.370736
H	3.226935	-1.392411	-1.527355
H	4.645153	0.466228	-0.426593
H	4.156722	1.058918	1.166346
H	4.908220	-0.516635	1.004604
H	3.699720	-3.674583	-0.634371
H	4.789049	-2.483612	0.049309
H	3.434111	-3.089422	1.002438
H	0.973637	-2.532023	0.200679
H	0.755987	-1.529240	-1.228814
H	1.452803	-3.132437	-1.384823
H	2.807966	0.730068	-1.842765
H	1.162840	1.284874	-1.860066
H	2.692014	3.202823	-2.000531
H	1.852482	3.292005	-0.457303
H	3.520408	2.725575	-0.521062
H	-2.472363	2.354122	1.154043
H	-1.567221	1.131088	2.041720
H	-1.729794	-1.289377	1.304131
H	-4.111381	1.758123	-0.514925
H	-3.176522	-3.012882	0.303248
H	-5.555321	0.038618	-1.518027
H	-5.092026	-2.358752	-1.118198

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	1.799533
S1	C12	1.819087
O2	C10	1.210669
N3	C9	1.454009
N3	C4	1.466607
N3	C10	1.353752
C4	C6	1.525182
C4	H19	1.090408
C4	C5	1.541093
C5	C8	1.526032
C5	H20	1.097677
C5	C7	1.527539
C6	H22	1.089437
C6	H21	1.091935
C6	H23	1.088685
C7	H25	1.089416
C7	H24	1.090234
C7	H26	1.092421
C8	H29	1.090710
C8	H27	1.091196
C8	H28	1.089691
C9	C11	1.523053
C9	H30	1.090446
C9	H31	1.092615
C11	H34	1.088920
C11	H32	1.090312
C11	H33	1.088779
C12	C13	1.499084
C12	H36	1.088795
C12	H35	1.090368
C13	C15	1.390872
C13	C14	1.392389
C14	H37	1.081747
C14	C16	1.386081
C15	H38	1.083781
C15	C17	1.386653
C16	C18	1.387461
C16	H39	1.082136
C17	H40	1.082123
C17	C18	1.386284
C18	H41	1.082102

Total SCF energy

	Value	Units
Total Energy	-1113.72052794	Eh
Nuclear Repulsion	1504.26109531	Eh
Electronic Energy	-2617.98162325	Eh
One Electron Energy	-4508.42966815	Eh
Two Electron Energy	1890.44804489	Eh
Potential Energy	-2223.40602464	Eh
Kinetic Energy	1109.68549670	Eh
Virial Ratio	2.00363619
Dispersion correction	-0.020180806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.56297	-20.91565	0.64732
y	-7.33782	7.41458	0.07676
z	-5.27292	4.53877	-0.73415
μ [Debye]			2.49549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72052794	Eh
Final Single Point Energy	-1113.74070875
Nuclear Repulsion	1504.26109531	Eh
Dispersion correction	-0.020180806	Eh

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