esprocarb_CONF116_water

Title:	esprocarb_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367985
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_CONF116_water
S	-0.615412	0.355048	-0.248499
O	0.886389	-0.306146	1.798222
N	2.034438	0.366128	-0.049226
C	3.341868	0.027830	0.534444
C	3.929237	-1.247577	-0.099895
C	4.290707	1.215978	0.452452
C	5.142910	-1.724806	0.693064
C	2.902189	-2.370126	-0.193151
C	2.000045	0.814307	-1.436976
C	0.916859	0.095186	0.643675
C	1.814419	2.313178	-1.605221
C	-1.815326	-0.099838	1.044732
C	-3.179757	-0.049771	0.424855
C	-3.939448	1.115433	0.475781
C	-3.699378	-1.167480	-0.222972
C	-5.204959	1.157262	-0.093093
C	-4.963631	-1.127666	-0.792926
C	-5.720845	0.035022	-0.726962
H	3.163733	-0.182981	1.588754
H	4.266426	-1.007499	-1.115090
H	3.843194	2.107943	0.890417
H	5.203344	1.008816	1.009608
H	4.581109	1.445121	-0.574313
H	4.871186	-1.944136	1.728547
H	5.546396	-2.640425	0.258459
H	5.951475	-0.994398	0.708244
H	2.053600	-2.111868	-0.827980
H	3.359145	-3.265040	-0.618752
H	2.514703	-2.638470	0.792253
H	2.935633	0.509914	-1.904448
H	1.225529	0.270466	-1.982994
H	1.781248	2.559599	-2.666889
H	0.886130	2.663011	-1.154583
H	2.637553	2.870633	-1.159904
H	-1.735678	0.600803	1.874448
H	-1.589096	-1.101205	1.406940
H	-3.542916	1.991529	0.974901
H	-3.113358	-2.077586	-0.271875
H	-5.789633	2.066266	-0.038018
H	-5.359121	-2.005878	-1.286382
H	-6.708504	0.065745	-1.167915

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	1.792026
S1	C12	1.821857
O2	C10	1.222692
N3	C4	1.471220
N3	C9	1.458731
N3	C10	1.342574
C4	H19	1.089836
C4	C6	1.522732
C4	C5	1.540796
C5	H20	1.096337
C5	C8	1.524349
C5	C7	1.526281
C6	H22	1.089149
C6	H21	1.089809
C6	H23	1.091369
C7	H25	1.090890
C7	H26	1.089726
C7	H24	1.092778
C8	H28	1.091245
C8	H27	1.090783
C8	H29	1.092325
C9	C11	1.519664
C9	H30	1.089270
C9	H31	1.092600
C11	H34	1.089318
C11	H32	1.090396
C11	H33	1.089577
C12	H36	1.088628
C12	C13	1.499475
C12	H35	1.088885
C13	C15	1.392465
C13	C14	1.391914
C14	C16	1.388123
C14	H37	1.083468
C15	C17	1.387360
C15	H38	1.083561
C16	H39	1.082204
C16	C18	1.388291
C17	H40	1.082205
C17	C18	1.389089
C18	H41	1.082060

Solvation input


CPCM Dielectric	-0.02551149Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.72783905	Eh
Nuclear Repulsion	1462.54284837	Eh
Electronic Energy	-2576.27068742	Eh
One Electron Energy	-4425.42499329	Eh
Two Electron Energy	1849.15430587	Eh
Potential Energy	-2223.38294733	Eh
Kinetic Energy	1109.65510827	Eh
Virial Ratio	2.00367027
Dispersion correction	-0.018778007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.36599	-24.61958	0.74641
y	-1.51722	1.88580	0.36858
z	-3.74863	2.38667	-1.36196
μ [Debye]			4.05727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72783905	Eh
Final Single Point Energy	-1113.74661706
CPCM Dielectric	-0.02551149	Eh
Nuclear Repulsion	1462.54284837	Eh
Dispersion correction	-0.018778007	Eh

Report data

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