Mecarbam_CONF239_octanol

Title:	Mecarbam_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382426
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_CONF239_octanol
S	-1.333378	0.050770	-1.558803
S	-0.764280	-1.292769	1.512515
P	-2.046211	-0.448040	0.353503
O	-2.677832	0.860016	0.999977
O	-3.373513	-1.262683	-0.024512
O	4.339817	0.278525	0.243468
O	0.192777	1.954739	0.032462
O	3.092818	-0.437818	-1.461143
N	2.265652	1.072323	0.071214
C	0.458883	0.010393	-1.302579
C	0.945479	1.097267	-0.364486
C	-3.646377	1.685789	0.315656
C	-3.303989	-2.592019	-0.574892
C	2.664652	2.017656	1.116480
C	3.232100	0.234654	-0.468987
C	-3.302090	3.135585	0.535849
C	-3.576086	-3.626060	0.489101
C	5.450547	-0.519966	-0.204579
C	6.596477	-0.280377	0.743794
H	0.881515	0.143818	-2.299108
H	0.745018	-0.980883	-0.958109
H	-4.629250	1.443736	0.721196
H	-3.665937	1.463824	-0.754162
H	-2.332700	-2.763185	-1.046723
H	-4.056957	-2.627883	-1.361954
H	3.444441	2.686454	0.757305
H	3.017862	1.490676	1.999868
H	1.808495	2.616727	1.399648
H	-3.265769	3.385045	1.596579
H	-4.068515	3.758726	0.073770
H	-2.344607	3.390848	0.082531
H	-3.591788	-4.616215	0.032211
H	-4.542869	-3.462569	0.966426
H	-2.802778	-3.621210	1.257032
H	5.719375	-0.233602	-1.222980
H	5.162338	-1.572767	-0.210163
H	6.914495	0.762536	0.740801
H	6.343589	-0.566137	1.765203
H	7.445462	-0.887911	0.429804

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	2.100918
S1	C10	1.810934
S2	P3	1.923596
P3	O4	1.589932
P3	O5	1.602582
O4	C12	1.445087
O5	C13	1.440446
O6	C15	1.317784
O6	C18	1.439463
O7	C11	1.208051
O8	C15	1.206645
N9	C15	1.388354
N9	C11	1.390436
N9	C14	1.464731
C10	H20	1.090637
C10	H21	1.087732
C10	C11	1.515945
C12	C16	1.506296
C12	H22	1.090455
C12	H23	1.092777
C13	H24	1.093309
C13	H25	1.089823
C13	C17	1.508429
C14	H27	1.087584
C14	H28	1.082624
C14	H26	1.088287
C16	H29	1.090274
C16	H31	1.089693
C16	H30	1.090518
C17	H32	1.090597
C17	H34	1.089838
C17	H33	1.090522
C18	H36	1.091552
C18	C19	1.506642
C18	H35	1.091519
C19	H39	1.090166
C19	H38	1.090361
C19	H37	1.090327

Solvation input


CPCM Dielectric	-0.02870618Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99643692	Eh
Nuclear Repulsion	2080.01860888	Eh
Electronic Energy	-4042.01504579	Eh
One Electron Energy	-6839.00898300	Eh
Two Electron Energy	2796.99393721	Eh
Potential Energy	-3918.33783405	Eh
Kinetic Energy	1956.34139714	Eh
Virial Ratio	2.00289062
Dispersion correction	-0.018287049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78839	-6.72164	1.06675
y	0.42669	-0.46516	-0.03847
z	2.61698	-3.48013	-0.86316
μ [Debye]			3.48928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99643692	Eh
Final Single Point Energy	-1962.01472397
CPCM Dielectric	-0.02870618	Eh
Nuclear Repulsion	2080.01860888	Eh
Dispersion correction	-0.018287049	Eh

Report data

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