Mecarbam_CONF227_octanol

Title:	Mecarbam_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382429
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_CONF227_octanol
S	-1.355226	0.092116	-1.666715
S	-0.549144	-1.200855	1.377090
P	-1.926781	-0.405320	0.294750
O	-2.529986	0.899180	0.977560
O	-3.262148	-1.242376	0.014483
O	4.192083	0.167607	0.323435
O	0.176700	2.084212	-0.171768
O	3.114165	-0.266988	-1.583258
N	2.191971	1.096513	0.023789
C	0.448701	0.128231	-1.490743
C	0.915813	1.192318	-0.514508
C	-3.580001	1.685811	0.373418
C	-3.241629	-2.555446	-0.578948
C	2.513787	1.919137	1.191064
C	3.172076	0.270324	-0.503810
C	-3.310580	3.144920	0.634048
C	-3.259994	-3.636383	0.473068
C	5.305193	-0.646219	-0.088499
C	6.323627	-0.615323	1.020713
H	0.821812	0.345886	-2.493561
H	0.792480	-0.866513	-1.222702
H	-4.526972	1.371997	0.814278
H	-3.636107	1.502356	-0.702474
H	-2.376006	-2.662610	-1.238093
H	-4.133614	-2.603572	-1.203252
H	3.358163	2.573927	0.985815
H	2.739045	1.293691	2.052081
H	1.658546	2.536633	1.436021
H	-2.384576	3.470008	0.160484
H	-3.254335	3.362008	1.701005
H	-4.126067	3.736517	0.216578
H	-4.116977	-3.531830	1.139472
H	-2.349985	-3.632302	1.072143
H	-3.335109	-4.607581	-0.017665
H	5.723392	-0.251409	-1.016281
H	4.960606	-1.665122	-0.273949
H	7.176233	-1.230824	0.733765
H	6.689934	0.394616	1.206529
H	5.920284	-1.017939	1.950246

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	2.102727
S1	C10	1.812849
S2	P3	1.924115
P3	O4	1.591165
P3	O5	1.600755
O4	C12	1.444406
O5	C13	1.441088
O6	C15	1.317308
O6	C18	1.439103
O7	C11	1.207987
O8	C15	1.207173
N9	C15	1.386202
N9	C11	1.388352
N9	C14	1.463833
C10	H21	1.086069
C10	C11	1.517732
C10	H20	1.091893
C12	C16	1.506491
C12	H22	1.090684
C12	H23	1.092862
C13	H24	1.093279
C13	H25	1.089821
C13	C17	1.508476
C14	H26	1.088048
C14	H27	1.087784
C14	H28	1.082932
C16	H30	1.090270
C16	H29	1.089692
C16	H31	1.090544
C17	H33	1.089506
C17	H32	1.090617
C17	H34	1.090728
C18	H36	1.091465
C18	C19	1.506159
C18	H35	1.091579
C19	H37	1.090008
C19	H39	1.090329
C19	H38	1.090268

Solvation input


CPCM Dielectric	-0.02830919Eh
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	-1961.99563257	Eh
Nuclear Repulsion	2096.15943295	Eh
Electronic Energy	-4058.15506553	Eh
One Electron Energy	-6871.27966868	Eh
Two Electron Energy	2813.12460315	Eh
Potential Energy	-3918.34292712	Eh
Kinetic Energy	1956.34729455	Eh
Virial Ratio	2.00288719
Dispersion correction	-0.018686667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73322	-5.98952	0.74371
y	-1.11184	0.78743	-0.32441
z	4.45700	-5.04023	-0.58323
μ [Debye]			2.53989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99563257	Eh
Final Single Point Energy	-1962.01431924
CPCM Dielectric	-0.02830919	Eh
Nuclear Repulsion	2096.15943295	Eh
Dispersion correction	-0.018686667	Eh

Report data

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