prosulfocarb_CONF52_octanol

Title:	prosulfocarb_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365980
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF52_octanol
S	0.300002	1.106830	0.889137
O	-0.619746	-1.367026	1.068802
N	-2.008781	0.104016	0.057383
C	-2.297049	1.438739	-0.443128
C	-3.040812	-0.909067	-0.131680
C	-2.965073	2.343036	0.584234
C	-2.900445	-1.660796	-1.448365
C	-0.866013	-0.242487	0.669832
C	-3.265673	3.715574	0.004409
C	-4.013689	-2.680280	-1.631348
C	1.722074	0.229063	1.610682
C	2.712144	-0.230673	0.583744
C	2.556506	-1.448786	-0.074573
C	3.807240	0.568079	0.264285
C	3.473846	-1.854701	-1.032417
C	4.727006	0.162435	-0.692748
C	4.561482	-1.050345	-1.346552
H	-2.948759	1.323903	-1.312010
H	-1.383432	1.900202	-0.825123
H	-4.007104	-0.401188	-0.092313
H	-3.024338	-1.605851	0.706473
H	-3.890467	1.874095	0.930044
H	-2.319322	2.443398	1.459926
H	-2.912550	-0.947236	-2.277541
H	-1.928894	-2.160630	-1.478828
H	-3.742732	4.359091	0.744010
H	-2.353972	4.216690	-0.326368
H	-3.936259	3.649141	-0.854620
H	-3.914830	-3.204850	-2.582191
H	-3.999423	-3.431749	-0.839442
H	-4.997429	-2.206431	-1.619120
H	2.177882	0.952486	2.287621
H	1.345848	-0.592209	2.218645
H	1.715482	-2.086640	0.163427
H	3.943754	1.516420	0.771310
H	3.339728	-2.804932	-1.533746
H	5.573929	0.795171	-0.926159
H	5.277467	-1.369286	-2.093176

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	C11	1.820272
S1	C8	1.796759
O2	C8	1.218365
N3	C4	1.454337
N3	C5	1.458482
N3	C8	1.342042
C4	H18	1.092185
C4	C6	1.522985
C4	H19	1.092504
C5	C7	1.522649
C5	H21	1.090082
C5	H20	1.092342
C6	C9	1.520006
C6	H23	1.092659
C6	H22	1.093547
C7	H25	1.093011
C7	H24	1.094005
C7	C10	1.520573
C9	H26	1.090279
C9	H27	1.091664
C9	H28	1.091801
C10	H29	1.090435
C10	H31	1.091983
C10	H30	1.091799
C11	C12	1.498732
C11	H32	1.090572
C11	H33	1.088877
C12	C14	1.392585
C12	C13	1.393343
C13	H34	1.082046
C13	C15	1.386991
C14	H35	1.084002
C14	C16	1.387958
C15	C17	1.388748
C15	H36	1.082708
C16	H37	1.082642
C16	C17	1.387693
C17	H38	1.082500

Solvation input


CPCM Dielectric	-0.01933381Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.42401344	Eh
Nuclear Repulsion	1323.54642151	Eh
Electronic Energy	-2397.97043495	Eh
One Electron Energy	-4095.68523623	Eh
Two Electron Energy	1697.71480128	Eh
Potential Energy	-2144.97408650	Eh
Kinetic Energy	1070.55007305	Eh
Virial Ratio	2.00361864
Dispersion correction	-0.015621905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65428	19.77086	-0.88342
y	2.19928	-1.21645	0.98283
z	-7.16999	6.51295	-0.65704
μ [Debye]			3.75127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42401344	Eh
Final Single Point Energy	-1074.43963535
CPCM Dielectric	-0.01933381	Eh
Nuclear Repulsion	1323.54642151	Eh
Dispersion correction	-0.015621905	Eh

Report data

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