prosulfocarb_CONF102_water

Title:	prosulfocarb_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365963
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_CONF102_water
S	-0.203941	-1.687278	0.836267
O	-0.255943	-0.743781	-1.616950
N	-1.840100	0.113923	-0.240384
C	-2.299408	1.067137	-1.248396
C	-2.487581	0.166919	1.065730
C	-1.701979	2.457060	-1.059198
C	-3.492182	-0.951295	1.313701
C	-0.796398	-0.677318	-0.523304
C	-0.183808	2.520257	-1.140650
C	-4.630757	-0.992318	0.307854
C	1.487516	-2.003394	0.246970
C	2.320566	-0.756605	0.194683
C	2.813556	-0.281928	-1.016007
C	2.599991	-0.042780	1.358962
C	3.560958	0.888445	-1.067112
C	3.347326	1.123671	1.310999
C	3.825936	1.597496	0.094972
H	-3.386187	1.124980	-1.183635
H	-2.066348	0.682387	-2.239482
H	-2.998750	1.128296	1.126365
H	-1.732224	0.180911	1.853974
H	-2.138488	3.098647	-1.828743
H	-2.034650	2.867795	-0.101814
H	-2.984392	-1.919187	1.336920
H	-3.894974	-0.798883	2.318407
H	0.157424	3.551706	-1.044629
H	0.295995	1.952829	-0.341146
H	0.187675	2.139944	-2.092906
H	-4.277173	-1.206185	-0.701608
H	-5.347449	-1.771245	0.569402
H	-5.171571	-0.044573	0.277213
H	1.884815	-2.711468	0.977055
H	1.457508	-2.514469	-0.713639
H	2.614121	-0.828997	-1.928726
H	2.224847	-0.398839	2.311092
H	3.933361	1.245219	-2.018514
H	3.557565	1.664698	2.224397
H	4.405816	2.510408	0.056890

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	1.818853
S1	C8	1.794285
O2	C8	1.221708
N3	C5	1.458758
N3	C4	1.461393
N3	C8	1.339933
C4	C6	1.524665
C4	H18	1.090242
C4	H19	1.088394
C5	H20	1.090512
C5	H21	1.091828
C5	C7	1.523521
C6	H23	1.093598
C6	H22	1.092874
C6	C9	1.521667
C7	C10	1.519791
C7	H24	1.093254
C7	H25	1.093117
C9	H27	1.091509
C9	H28	1.090610
C9	H26	1.090663
C10	H30	1.090313
C10	H31	1.091622
C10	H29	1.090768
C11	C12	1.500396
C11	H32	1.091897
C11	H33	1.088516
C12	C14	1.393976
C12	C13	1.390729
C13	C15	1.389602
C13	H34	1.082643
C14	C16	1.386152
C14	H35	1.083542
C15	H36	1.082191
C15	C17	1.386869
C16	C17	1.390072
C16	H37	1.082223
C17	H38	1.082183

Solvation input


CPCM Dielectric	-0.02564491Eh
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	-1074.40962916	Eh
Nuclear Repulsion	1393.27726670	Eh
Electronic Energy	-2467.68689586	Eh
One Electron Energy	-4235.69053596	Eh
Two Electron Energy	1768.00364010	Eh
Potential Energy	-2144.97414117	Eh
Kinetic Energy	1070.56451201	Eh
Virial Ratio	2.00359167
Dispersion correction	-0.019298213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.41902	13.43718	-0.98183
y	9.76366	-8.96333	0.80033
z	-0.69030	1.85670	1.16639
μ [Debye]			4.37677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40962916	Eh
Final Single Point Energy	-1074.42892737
CPCM Dielectric	-0.02564491	Eh
Nuclear Repulsion	1393.2772667	Eh
Dispersion correction	-0.019298213	Eh

Report data

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