Mecarbam_CONF226_octanol

Title:	Mecarbam_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382430
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_CONF226_octanol
S	-1.168412	1.042158	-1.668224
S	-0.974737	0.070776	1.576922
P	-2.060482	0.112582	-0.018730
O	-3.461615	0.882952	0.054586
O	-2.576261	-1.285975	-0.582230
O	4.369853	-0.233122	0.227576
O	0.420595	-1.380378	-1.502263
O	3.116383	1.462376	-0.500731
N	2.326723	-0.703385	-0.516522
C	0.579142	0.968263	-1.194279
C	1.089871	-0.457006	-1.102062
C	-3.535873	2.256529	0.487927
C	-2.468496	-2.521993	0.148171
C	2.678327	-2.098404	-0.241487
C	3.268058	0.286798	-0.274551
C	-3.989332	2.348509	1.923866
C	-3.579639	-2.674139	1.156821
C	5.457540	0.661024	0.526009
C	6.637001	-0.182495	0.936510
H	0.719159	1.516070	-0.266565
H	1.107032	1.514138	-1.978723
H	-4.248626	2.738814	-0.181047
H	-2.573305	2.756879	0.350399
H	-1.490400	-2.584766	0.628540
H	-2.516685	-3.300601	-0.611854
H	3.423180	-2.467919	-0.944968
H	1.790976	-2.713256	-0.327108
H	3.056558	-2.198701	0.772095
H	-3.266096	1.898661	2.603244
H	-4.955391	1.864393	2.071663
H	-4.097779	3.398786	2.196947
H	-4.560940	-2.606443	0.686258
H	-3.517604	-1.920790	1.942995
H	-3.501662	-3.653892	1.630201
H	5.157676	1.337985	1.328043
H	5.695902	1.258413	-0.355535
H	6.419920	-0.784258	1.819445
H	6.956868	-0.844531	0.131613
H	7.473017	0.473419	1.179364

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	2.093020
S1	C10	1.812189
S2	P3	1.930465
P3	O4	1.600631
P3	O5	1.593588
O4	C12	1.442225
O5	C13	1.439736
O6	C15	1.317726
O6	C18	1.439313
O7	C11	1.208597
O8	C15	1.206709
N9	C14	1.464701
N9	C11	1.390454
N9	C15	1.387488
C10	H21	1.091787
C10	H20	1.086439
C10	C11	1.516819
C12	C16	1.508644
C12	H23	1.093527
C12	H22	1.090019
C13	H24	1.091497
C13	H25	1.089124
C13	C17	1.508364
C14	H28	1.086493
C14	H26	1.089143
C14	H27	1.082943
C16	H29	1.089490
C16	H31	1.090603
C16	H30	1.090634
C17	H32	1.090396
C17	H34	1.090910
C17	H33	1.090620
C18	C19	1.507038
C18	H35	1.091537
C18	H36	1.091242
C19	H39	1.090011
C19	H37	1.090329
C19	H38	1.090168

Solvation input


CPCM Dielectric	-0.02719161Eh
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	-1961.99488795	Eh
Nuclear Repulsion	2090.75733818	Eh
Electronic Energy	-4052.75222613	Eh
One Electron Energy	-6860.38821723	Eh
Two Electron Energy	2807.63599110	Eh
Potential Energy	-3918.34891074	Eh
Kinetic Energy	1956.35402280	Eh
Virial Ratio	2.00288336
Dispersion correction	-0.018605785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.99166	-6.36091	1.63075
y	-4.14813	4.07789	-0.07024
z	12.22062	-11.46870	0.75192
μ [Debye]			4.56792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99488795	Eh
Final Single Point Energy	-1962.01349373
CPCM Dielectric	-0.02719161	Eh
Nuclear Repulsion	2090.75733818	Eh
Dispersion correction	-0.018605785	Eh

Report data

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