esprocarb_CONF41_gas

Title:	esprocarb_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368101
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_CONF41_gas
S	-0.516053	1.727070	0.020390
O	0.558261	-0.194443	-1.439276
N	1.844451	0.527442	0.282387
C	2.987461	-0.320347	-0.092018
C	2.700217	-1.820530	0.097943
C	3.545507	0.030230	-1.469658
C	3.974738	-2.637522	-0.101240
C	2.112066	-2.105542	1.476601
C	2.025372	1.414876	1.418941
C	0.732576	0.527021	-0.482397
C	2.717629	2.720465	1.059332
C	-1.861449	1.286256	-1.121383
C	-2.848359	0.328305	-0.525450
C	-4.020489	0.798335	0.056776
C	-2.609852	-1.043865	-0.540768
C	-4.940398	-0.079792	0.610561
C	-3.528020	-1.922488	0.012070
C	-4.695951	-1.444340	0.589902
H	3.761521	-0.059448	0.638244
H	1.975390	-2.128980	-0.658804
H	2.922554	-0.352738	-2.274685
H	3.624432	1.111448	-1.586238
H	4.547261	-0.380833	-1.588596
H	4.764885	-2.315620	0.582513
H	3.785553	-3.693084	0.096978
H	4.363010	-2.567552	-1.116782
H	2.797899	-1.800432	2.271980
H	1.162606	-1.595923	1.637833
H	1.930235	-3.173693	1.601774
H	1.061298	1.611522	1.889739
H	2.605270	0.873383	2.168268
H	3.710267	2.543940	0.643188
H	2.136688	3.280996	0.327566
H	2.836227	3.345192	1.944965
H	-1.406330	0.891329	-2.028735
H	-2.341121	2.232354	-1.373342
H	-4.219418	1.863782	0.075703
H	-1.700973	-1.421137	-0.991442
H	-5.849495	0.303064	1.056073
H	-3.332423	-2.986948	-0.011490
H	-5.413073	-2.132338	1.018179

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	1.803327
S1	C12	1.818805
O2	C10	1.210997
N3	C10	1.349504
N3	C4	1.471529
N3	C9	1.453281
C4	C6	1.527158
C4	H19	1.095682
C4	C5	1.539202
C5	C8	1.525730
C5	C7	1.526943
C5	H20	1.092329
C6	H22	1.090345
C6	H21	1.087568
C6	H23	1.089326
C7	H25	1.090547
C7	H26	1.089485
C7	H24	1.093376
C8	H29	1.090723
C8	H27	1.093658
C8	H28	1.089579
C9	C11	1.520888
C9	H31	1.091324
C9	H30	1.090761
C11	H32	1.090719
C11	H34	1.090273
C11	H33	1.089573
C12	C13	1.498932
C12	H35	1.089215
C12	H36	1.090261
C13	C14	1.390613
C13	C15	1.392828
C14	H37	1.084024
C14	C16	1.387090
C15	H38	1.082360
C15	C17	1.385872
C16	C18	1.386424
C16	H39	1.082366
C17	C18	1.388012
C17	H40	1.082538
C18	H41	1.082140

Total SCF energy

	Value	Units
Total Energy	-1113.71977057	Eh
Nuclear Repulsion	1495.93410093	Eh
Electronic Energy	-2609.65387150	Eh
One Electron Energy	-4491.82315219	Eh
Two Electron Energy	1882.16928069	Eh
Potential Energy	-2223.39591173	Eh
Kinetic Energy	1109.67614116	Eh
Virial Ratio	2.00364397
Dispersion correction	-0.019816659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.48520	-21.88457	0.60063
y	-6.34036	6.57389	0.23353
z	4.21239	-3.58791	0.62448
μ [Debye]			2.28094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71977057	Eh
Final Single Point Energy	-1113.73958723
Nuclear Repulsion	1495.93410093	Eh
Dispersion correction	-0.019816659	Eh

Report data

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