vernolate_CONF77_water

Title:	vernolate_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365530
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF77_water
S	-1.081994	-0.959601	-0.995411
O	-0.870856	1.660413	-0.790672
N	1.099717	0.530102	-0.790578
C	1.810134	-0.734706	-0.648140
C	1.895284	1.754413	-0.743797
C	1.809525	-1.318133	0.760151
C	2.432703	2.115592	0.634438
C	-0.241227	0.613207	-0.822822
C	2.498120	-2.673229	0.786500
C	1.358738	2.327921	1.688357
C	-2.811723	-0.433336	-0.858505
C	-3.280970	-0.202099	0.568614
C	-3.258087	-1.455037	1.426592
H	2.837429	-0.556022	-0.968507
H	1.411810	-1.465587	-1.357467
H	1.295453	2.573891	-1.134878
H	2.730434	1.622486	-1.434299
H	2.315805	-0.632854	1.442550
H	0.783810	-1.419821	1.120482
H	3.140712	1.353564	0.969153
H	3.016443	3.031650	0.513340
H	1.986092	-3.391371	0.143656
H	3.532051	-2.602818	0.443979
H	2.513639	-3.086219	1.794912
H	1.805313	2.612387	2.641525
H	0.666217	3.119833	1.399752
H	0.775561	1.422307	1.863820
H	-3.375473	-1.248870	-1.316020
H	-2.963611	0.445191	-1.483462
H	-2.683870	0.584247	1.033475
H	-4.302972	0.182732	0.513272
H	-3.638782	-1.249017	2.426995
H	-3.877563	-2.242102	0.993447
H	-2.247399	-1.850521	1.536086

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	1.813191
S1	C8	1.791759
O2	C8	1.222337
N3	C8	1.343904
N3	C5	1.460840
N3	C4	1.457642
C4	H14	1.090824
C4	C6	1.524359
C4	H15	1.093615
C5	H16	1.088249
C5	C7	1.522761
C5	H17	1.091638
C6	C9	1.520244
C6	H18	1.091602
C6	H19	1.091911
C7	H20	1.092702
C7	C10	1.519615
C7	H21	1.092968
C9	H24	1.089815
C9	H22	1.091398
C9	H23	1.091463
C10	H25	1.090357
C10	H26	1.090872
C10	H27	1.091338
C11	C12	1.519978
C11	H28	1.091893
C11	H29	1.088784
C12	H31	1.093456
C12	H30	1.091313
C12	C13	1.518718
C13	H34	1.090819
C13	H32	1.090036
C13	H33	1.091255

Solvation input


CPCM Dielectric	-0.02039202Eh
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	-921.98403116	Eh
Nuclear Repulsion	997.58127036	Eh
Electronic Energy	-1919.56530152	Eh
One Electron Energy	-3241.21781734	Eh
Two Electron Energy	1321.65251582	Eh
Potential Energy	-1840.75013211	Eh
Kinetic Energy	918.76610094	Eh
Virial Ratio	2.00350245
Dispersion correction	-0.014947754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47680	-4.31546	1.16134
y	-2.60178	1.73045	-0.87132
z	11.51926	-11.20166	0.31760
μ [Debye]			3.77761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98403116	Eh
Final Single Point Energy	-921.99897892
CPCM Dielectric	-0.02039202	Eh
Nuclear Repulsion	997.58127036	Eh
Dispersion correction	-0.014947754	Eh

Report data

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