esprocarb_CONF89_water

Title:	esprocarb_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367930
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_CONF89_water
S	-0.417119	2.110390	-0.523886
O	0.547750	-0.037250	-1.701754
N	1.788910	0.730327	0.034859
C	2.776280	-0.363874	-0.030833
C	2.177847	-1.781522	0.049504
C	3.712633	-0.162213	-1.216548
C	3.289798	-2.790055	0.334188
C	1.102812	-1.904224	1.123307
C	2.033721	1.763792	1.035352
C	0.745957	0.762545	-0.800879
C	1.449729	1.444254	2.397561
C	-1.874535	1.445379	-1.387618
C	-2.540226	0.355746	-0.602248
C	-3.248184	0.666519	0.558479
C	-2.446753	-0.976498	-0.992657
C	-3.841357	-0.331520	1.315011
C	-3.036210	-1.979501	-0.232050
C	-3.731316	-1.661450	0.925179
H	3.365587	-0.238754	0.881552
H	1.738682	-2.043062	-0.914982
H	3.202952	-0.316790	-2.167059
H	4.125197	0.847352	-1.210895
H	4.554117	-0.851718	-1.173345
H	3.800415	-2.565114	1.273762
H	2.874966	-3.795255	0.419499
H	4.041048	-2.820609	-0.454465
H	0.239165	-1.262789	0.946622
H	0.732374	-2.929519	1.166423
H	1.501321	-1.660685	2.110593
H	3.114978	1.888165	1.108449
H	1.667022	2.726268	0.676349
H	0.369727	1.307780	2.344991
H	1.889804	0.539781	2.817542
H	1.653738	2.263749	3.087000
H	-1.596701	1.125493	-2.389887
H	-2.532271	2.309441	-1.492795
H	-3.336579	1.700612	0.871055
H	-1.913150	-1.236655	-1.897532
H	-4.392795	-0.072040	2.209568
H	-2.948132	-3.011582	-0.546110
H	-4.188581	-2.442257	1.518684

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	1.801709
S1	C12	1.819982
O2	C10	1.220874
N3	C9	1.459099
N3	C4	1.475293
N3	C10	1.336880
C4	H19	1.093336
C4	C5	1.540877
C4	C6	1.524252
C5	C8	1.524404
C5	C7	1.527946
C5	H20	1.091560
C6	H22	1.090625
C6	H21	1.089560
C6	H23	1.088751
C7	H24	1.092761
C7	H25	1.090775
C7	H26	1.089625
C8	H29	1.092179
C8	H27	1.090203
C8	H28	1.091015
C9	H30	1.090838
C9	C11	1.516168
C9	H31	1.090739
C11	H33	1.090010
C11	H34	1.090192
C11	H32	1.089859
C12	C13	1.499083
C12	H35	1.088146
C12	H36	1.091000
C13	C14	1.394658
C13	C15	1.391413
C14	H37	1.083912
C14	C16	1.385740
C15	H38	1.082226
C15	C17	1.389963
C16	H39	1.082426
C16	C18	1.390249
C17	H40	1.082397
C17	C18	1.386906
C18	H41	1.082127

Solvation input


CPCM Dielectric	-0.02460232Eh
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	-1113.72493440	Eh
Nuclear Repulsion	1540.62363746	Eh
Electronic Energy	-2654.34857185	Eh
One Electron Energy	-4582.22705899	Eh
Two Electron Energy	1927.87848714	Eh
Potential Energy	-2223.38324370	Eh
Kinetic Energy	1109.65830930	Eh
Virial Ratio	2.00366475
Dispersion correction	-0.021856429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.09700	-16.30007	0.79694
y	-9.98154	10.39971	0.41817
z	8.97625	-7.60565	1.37060
μ [Debye]			4.16771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7249344	Eh
Final Single Point Energy	-1113.74679083
CPCM Dielectric	-0.02460232	Eh
Nuclear Repulsion	1540.62363746	Eh
Dispersion correction	-0.021856429	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License