Mecarbam_CONF1063_water

Title:	Mecarbam_CONF1063_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382319
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF1063_water
S	-1.475357	0.094142	2.042843
S	-3.719839	-0.509270	-0.245981
P	-1.842998	-0.186525	0.008663
O	-1.181769	1.044288	-0.765493
O	-0.797680	-1.285578	-0.497158
O	2.779418	-0.241828	-1.180577
O	0.551860	2.366975	1.690460
O	2.762096	-0.907137	0.958419
N	1.810025	1.083928	0.323881
C	0.349502	0.050265	2.081788
C	0.928857	1.259347	1.374207
C	-1.863396	2.317177	-0.842274
C	-0.962788	-2.664727	-0.098579
C	2.022377	2.194648	-0.606960
C	2.477373	-0.113641	0.092933
C	-2.486544	2.494783	-2.202573
C	0.275139	-3.424751	-0.492903
C	3.612473	-1.347645	-1.582302
C	5.067896	-1.105230	-1.268245
H	0.680054	-0.917235	1.729581
H	0.610655	0.116427	3.139819
H	-1.103470	3.073119	-0.653840
H	-2.612842	2.399325	-0.052283
H	-1.848165	-3.069274	-0.591640
H	-1.121910	-2.720866	0.981300
H	1.481269	2.037694	-1.537983
H	3.081340	2.313240	-0.820026
H	1.671879	3.112248	-0.150713
H	-1.739385	2.425229	-2.992862
H	-2.942997	3.482871	-2.261422
H	-3.262908	1.753277	-2.387541
H	0.144577	-4.471693	-0.219269
H	1.158515	-3.054070	0.025821
H	0.450019	-3.380041	-1.567605
H	3.456970	-1.415215	-2.656321
H	3.247275	-2.270446	-1.132504
H	5.654985	-1.923083	-1.686067
H	5.421801	-0.179350	-1.719257
H	5.264304	-1.070646	-0.198281

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	1.825802
S1	P3	2.086102
S2	P3	1.921338
P3	O5	1.598894
P3	O4	1.597323
O4	C12	1.445945
O5	C13	1.445053
O6	C15	1.315101
O6	C18	1.441595
O7	C11	1.212016
O8	C15	1.208209
N9	C15	1.390274
N9	C11	1.382177
N9	C14	1.464670
C10	C11	1.515982
C10	H21	1.091791
C10	H20	1.081374
C12	H23	1.092018
C12	H22	1.088321
C12	C16	1.506742
C13	H25	1.092982
C13	C17	1.505188
C13	H24	1.091174
C14	H28	1.083051
C14	H27	1.086676
C14	H26	1.088226
C16	H29	1.089789
C16	H30	1.090014
C16	H31	1.089397
C17	H34	1.089755
C17	H32	1.089959
C17	H33	1.089418
C18	H36	1.089610
C18	C19	1.508527
C18	H35	1.087320
C19	H37	1.090015
C19	H39	1.088391
C19	H38	1.088997

Solvation input


CPCM Dielectric	-0.03494644Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.98714665	Eh
Nuclear Repulsion	2186.30753501	Eh
Electronic Energy	-4148.29468167	Eh
One Electron Energy	-7050.10300684	Eh
Two Electron Energy	2901.80832517	Eh
Potential Energy	-3918.33934203	Eh
Kinetic Energy	1956.35219538	Eh
Virial Ratio	2.00288034
Dispersion correction	-0.023177295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.54669	-15.99672	2.54996
y	-3.53634	2.81943	-0.71691
z	-14.34251	12.79254	-1.54997
μ [Debye]			7.80075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98714665	Eh
Final Single Point Energy	-1962.01032395
CPCM Dielectric	-0.03494644	Eh
Nuclear Repulsion	2186.30753501	Eh
Dispersion correction	-0.023177295	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License