esprocarb_CONF68_gas

Title:	esprocarb_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368084
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_CONF68_gas
S	-0.487013	2.056023	-0.092709
O	0.449694	0.067953	-1.539589
N	1.692650	0.558411	0.290674
C	2.709454	-0.458536	-0.020863
C	2.154086	-1.896450	0.004243
C	3.481291	-0.124706	-1.294724
C	3.302533	-2.902435	0.045969
C	1.223392	-2.126624	1.191288
C	1.899387	1.368667	1.478352
C	0.648464	0.728267	-0.545824
C	2.770082	2.591619	1.233036
C	-1.917210	1.540752	-1.090189
C	-2.635864	0.365653	-0.496617
C	-3.397469	0.520869	0.659204
C	-2.546355	-0.895319	-1.075472
C	-4.056667	-0.557777	1.223922
C	-3.205933	-1.978199	-0.509844
C	-3.961626	-1.813951	0.639877
H	3.417725	-0.388133	0.811611
H	1.586744	-2.064531	-0.913334
H	2.873528	-0.267400	-2.185430
H	3.821393	0.910960	-1.276519
H	4.365873	-0.754119	-1.382449
H	2.914519	-3.921035	0.081134
H	3.951188	-2.839200	-0.827463
H	3.922956	-2.760360	0.934751
H	0.324125	-1.513861	1.144918
H	0.898099	-3.167405	1.220593
H	1.725941	-1.919784	2.140281
H	0.933727	1.666131	1.888372
H	2.354313	0.730100	2.237327
H	2.895323	3.161246	2.154145
H	3.762836	2.310716	0.879562
H	2.320432	3.250034	0.489850
H	-1.584059	1.346734	-2.107953
H	-2.559089	2.423020	-1.113398
H	-3.467895	1.496569	1.125829
H	-1.949004	-1.032216	-1.966459
H	-4.645829	-0.419708	2.121126
H	-3.125906	-2.953949	-0.971135
H	-4.475281	-2.658720	1.079998

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	1.804870
S1	C12	1.818223
O2	C10	1.209584
N3	C9	1.452527
N3	C4	1.471437
N3	C10	1.348668
C4	C5	1.541642
C4	H19	1.095270
C4	C6	1.526400
C5	C8	1.525860
C5	C7	1.527311
C5	H20	1.091822
C6	H21	1.087702
C6	H22	1.090232
C6	H23	1.089193
C7	H24	1.090567
C7	H26	1.093180
C7	H25	1.089787
C8	H29	1.093584
C8	H27	1.089179
C8	H28	1.090825
C9	C11	1.521151
C9	H31	1.091223
C9	H30	1.090459
C11	H33	1.090601
C11	H32	1.090230
C11	H34	1.089964
C12	C13	1.499883
C12	H35	1.088336
C12	H36	1.091304
C13	C14	1.392859
C13	C15	1.390372
C14	H37	1.083831
C14	C16	1.384531
C15	H38	1.081400
C15	C17	1.388383
C16	H39	1.082197
C16	C18	1.388566
C17	H40	1.082258
C17	C18	1.385607
C18	H41	1.082212

Total SCF energy

	Value	Units
Total Energy	-1113.71835099	Eh
Nuclear Repulsion	1526.91756391	Eh
Electronic Energy	-2640.63591491	Eh
One Electron Energy	-4553.92730567	Eh
Two Electron Energy	1913.29139076	Eh
Potential Energy	-2223.40266300	Eh
Kinetic Energy	1109.68431200	Eh
Virial Ratio	2.00363530
Dispersion correction	-0.020935578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.58474	-19.08292	0.50182
y	-8.65162	8.71380	0.06218
z	5.25145	-4.52635	0.72510
μ [Debye]			2.24694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71835099	Eh
Final Single Point Energy	-1113.73928657
Nuclear Repulsion	1526.91756391	Eh
Dispersion correction	-0.020935578	Eh

Report data

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