Mecarbam_CONF880_octanol

Title:	Mecarbam_CONF880_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382355
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_CONF880_octanol
S	0.370393	-1.097214	0.155584
S	-2.594636	-0.586272	1.819371
P	-1.644801	-0.551674	0.143001
O	-1.571872	0.859202	-0.603370
O	-2.187511	-1.530897	-0.998926
O	3.103769	-0.069169	-0.283521
O	0.667611	2.403803	1.510021
O	2.838944	1.025894	-2.210436
N	1.787644	1.753677	-0.318669
C	0.990214	0.075005	1.399282
C	1.158837	1.489628	0.885402
C	-2.736905	1.714756	-0.693076
C	-2.928899	-2.736821	-0.728006
C	1.569850	3.088868	-0.871133
C	2.598206	0.882977	-1.038496
C	-2.620439	2.881114	0.252862
C	-2.049117	-3.853843	-0.224819
C	3.854375	-1.114239	-0.930206
C	4.154527	-2.168429	0.103320
H	1.922420	-0.334847	1.784023
H	0.291270	0.115269	2.234983
H	-3.647363	1.145085	-0.497393
H	-2.775494	2.048531	-1.729217
H	-3.384899	-2.999742	-1.681395
H	-3.731090	-2.518707	-0.020917
H	1.995894	3.142811	-1.865558
H	2.043613	3.846742	-0.249763
H	0.505560	3.303312	-0.944358
H	-1.742386	3.489184	0.038463
H	-2.575048	2.552954	1.290217
H	-3.499484	3.516673	0.140183
H	-2.650369	-4.758546	-0.125559
H	-1.626928	-3.633075	0.756129
H	-1.235067	-4.069690	-0.917002
H	4.773895	-0.691727	-1.337981
H	3.272367	-1.528353	-1.754888
H	3.245526	-2.629146	0.490682
H	4.750994	-2.955231	-0.358468
H	4.726597	-1.766563	0.939263

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	1.817982
S1	P3	2.087769
S2	P3	1.927070
P3	O4	1.597798
P3	O5	1.599190
O4	C12	1.448213
O5	C13	1.441286
O6	C18	1.440063
O6	C15	1.316117
O7	C11	1.211267
O8	C15	1.204916
N9	C14	1.461296
N9	C11	1.383802
N9	C15	1.390424
C10	C11	1.514485
C10	H20	1.088583
C10	H21	1.090202
C12	H23	1.089258
C12	H22	1.091673
C12	C16	1.506238
C13	C17	1.508294
C13	H24	1.089043
C13	H25	1.091356
C14	H27	1.088543
C14	H28	1.088146
C14	H26	1.083192
C16	H29	1.089354
C16	H30	1.088970
C16	H31	1.090574
C17	H33	1.090523
C17	H32	1.090800
C17	H34	1.090131
C18	H36	1.091020
C18	H35	1.091015
C18	C19	1.506514
C19	H39	1.089753
C19	H37	1.090226
C19	H38	1.089990

Solvation input


CPCM Dielectric	-0.02922791Eh
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	-1961.99344108	Eh
Nuclear Repulsion	2171.21659398	Eh
Electronic Energy	-4133.21003506	Eh
One Electron Energy	-7020.20736410	Eh
Two Electron Energy	2886.99732904	Eh
Potential Energy	-3918.35595251	Eh
Kinetic Energy	1956.36251142	Eh
Virial Ratio	2.00287826
Dispersion correction	-0.021532140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36854	-1.87828	0.49027
y	-3.56323	2.26970	-1.29353
z	-3.57576	2.85694	-0.71882
μ [Debye]			3.96251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99344108	Eh
Final Single Point Energy	-1962.01497322
CPCM Dielectric	-0.02922791	Eh
Nuclear Repulsion	2171.21659398	Eh
Dispersion correction	-0.021532140	Eh

Report data

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