Mecarbam_CONF1043_water

Title:	Mecarbam_CONF1043_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382324
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_CONF1043_water
S	0.158425	-0.070302	1.138781
S	-2.675979	-1.701555	1.340306
P	-1.778713	-0.294590	0.386696
O	-2.446769	1.157134	0.379860
O	-1.616362	-0.451948	-1.196943
O	2.963227	0.101438	0.112329
O	0.263028	2.186696	-1.836575
O	3.095365	-1.329190	-1.591698
N	1.698779	0.472970	-1.713174
C	0.679241	1.497676	0.371319
C	0.882967	1.424111	-1.124663
C	-3.211159	1.666565	1.493514
C	-1.700902	-1.731695	-1.860456
C	1.526262	0.300005	-3.155635
C	2.624602	-0.344014	-1.074671
C	-2.369447	1.990001	2.702209
C	-0.510026	-2.621264	-1.606745
C	3.810780	-0.731458	0.930217
C	3.902161	-0.091969	2.290212
H	1.579234	1.809896	0.897755
H	-0.074413	2.259703	0.555627
H	-3.995144	0.949628	1.742759
H	-3.688087	2.563527	1.103506
H	-1.781324	-1.484879	-2.917285
H	-2.625414	-2.226786	-1.560220
H	2.054496	-0.587022	-3.480967
H	1.922160	1.155721	-3.699301
H	0.473931	0.178343	-3.401422
H	-1.562324	2.680979	2.460254
H	-1.943451	1.099073	3.160833
H	-3.005717	2.468775	3.446264
H	0.422419	-2.160696	-1.926515
H	-0.639047	-3.540351	-2.178979
H	-0.420009	-2.900415	-0.557310
H	4.793395	-0.806299	0.462903
H	3.381733	-1.732121	0.996717
H	4.560580	-0.694532	2.915431
H	4.320082	0.913121	2.239167
H	2.930853	-0.044939	2.783144

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	P3	2.090081
S1	C10	1.821758
S2	P3	1.921980
P3	O5	1.599697
P3	O4	1.598076
O4	C12	1.443619
O5	C13	1.444004
O6	C15	1.312274
O6	C18	1.442568
O7	C11	1.213540
O8	C15	1.208100
N9	C11	1.384400
N9	C14	1.463001
N9	C15	1.390071
C10	C11	1.511581
C10	H20	1.088395
C10	H21	1.087497
C12	H22	1.091217
C12	H23	1.088167
C12	C16	1.507990
C13	H25	1.090862
C13	H24	1.088243
C13	C17	1.507942
C14	H28	1.087480
C14	H27	1.088374
C14	H26	1.082446
C16	H30	1.088835
C16	H31	1.089808
C16	H29	1.089697
C17	H33	1.090330
C17	H34	1.089652
C17	H32	1.088039
C18	H35	1.090649
C18	C19	1.505617
C18	H36	1.090793
C19	H39	1.090244
C19	H37	1.089723
C19	H38	1.089711

Solvation input


CPCM Dielectric	-0.03703384Eh
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	-1961.98494529	Eh
Nuclear Repulsion	2201.14945767	Eh
Electronic Energy	-4163.13440295	Eh
One Electron Energy	-7079.68105545	Eh
Two Electron Energy	2916.54665250	Eh
Potential Energy	-3918.35120297	Eh
Kinetic Energy	1956.36625769	Eh
Virial Ratio	2.00287200
Dispersion correction	-0.023303165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07289	-6.91524	1.15765
y	1.14330	-0.37946	0.76384
z	2.80235	-1.86978	0.93257
μ [Debye]			4.24814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98494529	Eh
Final Single Point Energy	-1962.00824845
CPCM Dielectric	-0.03703384	Eh
Nuclear Repulsion	2201.14945767	Eh
Dispersion correction	-0.023303165	Eh

Report data

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