esprocarb_CONF131_water

Title:	esprocarb_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/258983
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF131_water
S	-0.506599	1.976082	0.189727
O	0.363403	0.055766	1.763232
N	1.740120	0.551296	0.029776
C	2.680976	-0.505438	0.453984
C	2.229233	-1.888774	-0.054893
C	4.124496	-0.160931	0.119224
C	2.208606	-2.020812	-1.573057
C	3.073334	-2.995672	0.568643
C	1.985227	1.314869	-1.190202
C	0.622744	0.703001	0.759162
C	2.565186	2.701225	-0.960330
C	-2.004955	1.525525	1.119640
C	-2.756798	0.397330	0.479984
C	-3.527587	0.633530	-0.658389
C	-2.694103	-0.896732	0.990839
C	-4.214786	-0.400043	-1.275879
C	-3.378944	-1.934796	0.370581
C	-4.139033	-1.690921	-0.764713
H	2.624670	-0.538000	1.542860
H	1.203372	-2.028993	0.300235
H	4.396556	0.817053	0.515801
H	4.782252	-0.887961	0.593914
H	4.349640	-0.171260	-0.947162
H	3.197589	-1.877368	-2.013087
H	1.872828	-3.020487	-1.854672
H	1.524621	-1.314100	-2.044017
H	3.141177	-2.889423	1.653317
H	2.632133	-3.971932	0.362677
H	4.089654	-3.009473	0.170830
H	2.663433	0.740930	-1.816318
H	1.058396	1.384221	-1.763056
H	1.917967	3.323710	-0.342087
H	3.541990	2.653029	-0.480231
H	2.689568	3.206008	-1.918791
H	-2.599684	2.439632	1.118054
H	-1.737739	1.314597	2.153279
H	-3.592150	1.637509	-1.062912
H	-2.112558	-1.098228	1.881414
H	-4.812896	-0.197975	-2.155546
H	-3.318044	-2.935824	0.778765
H	-4.673727	-2.499130	-1.246531

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	1.820113
S1	C10	1.794549
O2	C10	1.222427
N3	C4	1.477108
N3	C9	1.459955
N3	C10	1.342962
C4	C5	1.541637
C4	C6	1.521348
C4	H19	1.090817
C5	C8	1.525296
C5	C7	1.524035
C5	H20	1.094609
C6	H23	1.089943
C6	H21	1.089836
C6	H22	1.089287
C7	H24	1.091920
C7	H25	1.091515
C7	H26	1.090450
C8	H27	1.091975
C8	H29	1.091491
C8	H28	1.090946
C9	C11	1.520255
C9	H31	1.091782
C9	H30	1.086918
C11	H34	1.090378
C11	H32	1.090231
C11	H33	1.089479
C12	C13	1.499084
C12	H35	1.090549
C12	H36	1.088258
C13	C14	1.394919
C13	C15	1.392659
C14	C16	1.386293
C14	H37	1.084334
C15	C17	1.389714
C15	H38	1.082552
C16	C18	1.390466
C16	H39	1.082765
C17	C18	1.387841
C17	H40	1.082765
C18	H41	1.082242

Solvation input


CPCM Dielectric	-0.02417028Eh
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	-1113.72514172	Eh
Nuclear Repulsion	1507.68393640	Eh
Electronic Energy	-2621.40907812	Eh
One Electron Energy	-4516.11149390	Eh
Two Electron Energy	1894.70241578	Eh
Potential Energy	-2223.36485068	Eh
Kinetic Energy	1109.63970895	Eh
Virial Ratio	2.00368177
Dispersion correction	-0.019856178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.60168	-20.77882	0.82285
y	-8.44882	8.67207	0.22325
z	-6.85162	5.52561	-1.32601
μ [Debye]			4.00704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72514172	Eh
CPCM Dielectric	-0.02417028	Eh
Nuclear Repulsion	1507.6839364	Eh
Dispersion correction	-0.019856178	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License