esprocarb_CONF14_water

Title:	esprocarb_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367981
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_CONF14_water
S	-0.483548	1.983066	0.087790
O	0.408587	0.191920	1.794178
N	1.776701	0.581946	0.022281
C	2.700227	-0.497528	0.408264
C	2.507410	-1.737282	-0.488217
C	4.138115	0.003044	0.435902
C	3.310590	-2.916801	0.053521
C	1.039202	-2.131619	-0.619862
C	2.009221	1.255336	-1.251146
C	0.664032	0.770807	0.748911
C	2.599111	2.649475	-1.121975
C	-1.988435	1.546803	1.015274
C	-2.694134	0.361637	0.427982
C	-2.540272	-0.914929	0.963483
C	-3.511904	0.524950	-0.689245
C	-3.180007	-2.004542	0.386289
C	-4.156059	-0.560658	-1.262752
C	-3.987413	-1.832329	-0.728895
H	2.434051	-0.783620	1.425328
H	2.889241	-1.504222	-1.489069
H	4.521027	0.234292	-0.559636
H	4.230472	0.895242	1.054861
H	4.791182	-0.754140	0.867488
H	3.140992	-3.805490	-0.555754
H	4.384100	-2.730158	0.056354
H	3.010430	-3.157701	1.076312
H	0.943975	-3.020951	-1.244806
H	0.600339	-2.368917	0.351869
H	0.431994	-1.351409	-1.081370
H	2.685561	0.632138	-1.834205
H	1.080435	1.287762	-1.823845
H	3.573015	2.627617	-0.633875
H	2.732397	3.080950	-2.114418
H	1.953931	3.320964	-0.555321
H	-2.609027	2.441245	0.943815
H	-1.738747	1.407773	2.065576
H	-1.926225	-1.063133	1.841422
H	-3.648074	1.513407	-1.112402
H	-3.049514	-2.989807	0.814947
H	-4.791454	-0.414470	-2.126587
H	-4.487714	-2.681553	-1.175716

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	1.795437
S1	C12	1.820779
O2	C10	1.221861
N3	C9	1.459156
N3	C4	1.472123
N3	C10	1.342271
C4	C6	1.522780
C4	H19	1.089549
C4	C5	1.542027
C5	C8	1.525931
C5	H20	1.096274
C5	C7	1.526382
C6	H21	1.091418
C6	H23	1.089078
C6	H22	1.089797
C7	H24	1.090756
C7	H25	1.089618
C7	H26	1.092808
C8	H28	1.092324
C8	H29	1.091063
C8	H27	1.091116
C9	C11	1.519302
C9	H30	1.088930
C9	H31	1.091641
C11	H32	1.089591
C11	H34	1.090069
C11	H33	1.090357
C12	H36	1.088489
C12	H35	1.090994
C12	C13	1.499180
C13	C15	1.394136
C13	C14	1.392859
C14	H37	1.081571
C14	C16	1.389126
C15	H38	1.083813
C15	C17	1.386503
C16	H39	1.082369
C16	C18	1.387515
C17	H40	1.082270
C17	C18	1.389457
C18	H41	1.082188

Solvation input


CPCM Dielectric	-0.02417191Eh
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	-1113.72690444	Eh
Nuclear Repulsion	1521.76903262	Eh
Electronic Energy	-2635.49593706	Eh
One Electron Energy	-4544.29863483	Eh
Two Electron Energy	1908.80269776	Eh
Potential Energy	-2223.37916461	Eh
Kinetic Energy	1109.65226017	Eh
Virial Ratio	2.00367200
Dispersion correction	-0.020972096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86438	-19.03540	0.82898
y	-8.64152	8.71129	0.06977
z	-5.85549	4.40308	-1.45241
μ [Debye]			4.25445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72690444	Eh
Final Single Point Energy	-1113.74787654
CPCM Dielectric	-0.02417191	Eh
Nuclear Repulsion	1521.76903262	Eh
Dispersion correction	-0.020972096	Eh

Report data

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