esprocarb_CONF58_water

Title:	esprocarb_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367949
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_CONF58_water
S	-0.445878	1.877395	0.555429
O	0.406159	-0.327866	1.717018
N	1.836377	0.575530	0.195702
C	2.885522	-0.420176	0.476617
C	2.972468	-1.491819	-0.622367
C	4.222083	0.265078	0.745476
C	4.057633	-2.513407	-0.292543
C	1.641521	-2.206935	-0.827460
C	2.043061	1.520107	-0.899196
C	0.684786	0.521167	0.884152
C	1.359441	1.147034	-2.204888
C	-1.942883	1.297989	1.411728
C	-2.770356	0.379380	0.564545
C	-2.694777	-1.003654	0.707663
C	-3.630239	0.907795	-0.397157
C	-3.457658	-1.839167	-0.098279
C	-4.394773	0.075189	-1.200309
C	-4.308437	-1.303974	-1.055126
H	2.589280	-0.919914	1.398926
H	3.254953	-0.999691	-1.560240
H	4.722144	0.595548	-0.166063
H	4.096830	1.128570	1.398702
H	4.897391	-0.423041	1.251309
H	4.060128	-3.315660	-1.031887
H	5.056435	-2.077932	-0.287437
H	3.885957	-2.969930	0.685432
H	0.832286	-1.528362	-1.098857
H	1.725049	-2.942401	-1.629156
H	1.340175	-2.741609	0.076095
H	1.740479	2.520919	-0.583225
H	3.115405	1.596843	-1.066019
H	0.283441	1.027302	-2.086204
H	1.525471	1.940698	-2.934206
H	1.762243	0.225761	-2.623336
H	-2.490513	2.214573	1.635158
H	-1.662810	0.848391	2.362353
H	-2.042869	-1.434271	1.456266
H	-3.704659	1.982675	-0.514912
H	-3.387980	-2.912121	0.025951
H	-5.061258	0.503220	-1.937915
H	-4.904288	-1.955816	-1.680672

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	1.796055
S1	C12	1.819336
O2	C10	1.221538
N3	C4	1.473448
N3	C9	1.460735
N3	C10	1.342788
C4	C6	1.525862
C4	H19	1.090024
C4	C5	1.537447
C5	C7	1.526437
C5	H20	1.096172
C5	C8	1.524754
C6	H21	1.090951
C6	H22	1.089959
C6	H23	1.088768
C7	H26	1.092850
C7	H25	1.089619
C7	H24	1.090984
C8	H28	1.091148
C8	H27	1.090403
C8	H29	1.092290
C9	C11	1.520313
C9	H30	1.092254
C9	H31	1.087952
C11	H33	1.090584
C11	H34	1.089079
C11	H32	1.089127
C12	C13	1.498757
C12	H36	1.088240
C12	H35	1.090846
C13	C15	1.394092
C13	C14	1.392472
C14	H37	1.082045
C14	C16	1.389105
C15	H38	1.083869
C15	C17	1.386650
C16	H39	1.082367
C16	C18	1.387737
C17	C18	1.389468
C17	H40	1.082347
C18	H41	1.082240

Solvation input


CPCM Dielectric	-0.02425604Eh
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	-1113.72660854	Eh
Nuclear Repulsion	1512.33981811	Eh
Electronic Energy	-2626.06642665	Eh
One Electron Energy	-4525.42158252	Eh
Two Electron Energy	1899.35515587	Eh
Potential Energy	-2223.37748260	Eh
Kinetic Energy	1109.65087406	Eh
Virial Ratio	2.00367299
Dispersion correction	-0.020538695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.34893	-19.41930	0.92964
y	-8.87352	9.45049	0.57697
z	-8.78112	7.55083	-1.23029
μ [Debye]			4.18490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72660854	Eh
Final Single Point Energy	-1113.74714724
CPCM Dielectric	-0.02425604	Eh
Nuclear Repulsion	1512.33981811	Eh
Dispersion correction	-0.020538695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License